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53917-42-3 molecular structure
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4-{2-[2-(2-{[1-(2-{2-[6-amino-2-(2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)hexanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)acetamido]propanamido}-4-{[2-carboxy-1-({3-carboxy-1-[(1-{[1-({3-carboxy-1-[(1-{[1-(2-{[1-({3-carboxy-1-[(1-carboxy-2-phenylethyl)carbamoyl]propyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl)carbamoyl]propyl}carbamoyl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]propyl}carbamoyl)ethyl]carbamoyl}butanoic acid

ChemBase ID: 103739
Molecular Formular: C112H165N27O36
Molecular Mass: 2465.6678
Monoisotopic Mass: 2464.19105474
SMILES and InChIs

SMILES:
CC(C)CC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCC(=O)O)CC(C)C)Cc1ccccc1)C)CCC(=O)O)C)CO)CCC(=O)O)CC(=O)O)CCC(=O)O)C)CC(=O)N)Cc1ccc(cc1)O)C(C)C)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
InChI:
InChI=1S/C112H165N27O36/c1-56(2)48-72(100(163)125-70(37-41-86(148)149)97(160)133-77(111(174)175)51-63-24-14-11-15-25-63)129-103(166)79-28-20-46-138(79)109(172)75(49-62-22-12-10-13-23-62)131-93(156)61(9)121-95(158)68(35-39-84(144)145)123-92(155)60(8)122-102(165)78(55-140)134-98(161)71(38-42-87(150)151)126-101(164)74(53-88(152)153)128-96(159)69(36-40-85(146)147)124-91(154)59(7)120-83(143)54-119-94(157)73(52-82(115)142)130-104(167)80-29-21-47-139(80)110(173)76(50-64-31-33-65(141)34-32-64)132-107(170)89(57(3)4)135-99(162)67(27-16-17-43-113)127-106(169)90(58(5)6)136-105(168)81-30-19-45-137(81)108(171)66(114)26-18-44-118-112(116)117/h10-15,22-25,31-34,56-61,66-81,89-90,140-141H,16-21,26-30,35-55,113-114H2,1-9H3,(H2,115,142)(H,119,157)(H,120,143)(H,121,158)(H,122,165)(H,123,155)(H,124,154)(H,125,163)(H,126,164)(H,127,169)(H,128,159)(H,129,166)(H,130,167)(H,131,156)(H,132,170)(H,133,160)(H,134,161)(H,135,162)(H,136,168)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,174,175)(H4,116,117,118)
InChIKey:
ZYDMZKPAPSZILB-UHFFFAOYSA-N

Cite this record

CBID:103739 http://www.chembase.cn/molecule-103739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[2-(2-{[1-(2-{2-[6-amino-2-(2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)hexanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)acetamido]propanamido}-4-{[2-carboxy-1-({3-carboxy-1-[(1-{[1-({3-carboxy-1-[(1-{[1-(2-{[1-({3-carboxy-1-[(1-carboxy-2-phenylethyl)carbamoyl]propyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl)carbamoyl]propyl}carbamoyl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]propyl}carbamoyl)ethyl]carbamoyl}butanoic acid
IUPAC Traditional name
4-{2-[2-(2-{[1-(2-{2-[6-amino-2-(2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)hexanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)acetamido]propanamido}-4-{[2-carboxy-1-({3-carboxy-1-[(1-{[1-({3-carboxy-1-[(1-{[1-(2-{[1-({3-carboxy-1-[(1-carboxy-2-phenylethyl)carbamoyl]propyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl)carbamoyl]propyl}carbamoyl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]propyl}carbamoyl)ethyl]carbamoyl}butanoic acid
Synonyms
Adrenocorticotropic Hormone Fragment 18-39 human
Corticotropin-like Intermediate Lobe Peptide
CLIP
Arg-Pro-Val-Lys-Val-Tyr-Pro-Asn-Gly-Ala-Glu-Asp-Glu-Ser-Ala-Glu-Ala-Phe-Pro-Leu-Glu-Phe
ADRENOCORTICOTROPIC HORMONE, Fragment 18-39
Adrenocorticotropic hormone fragment 18-39
ProteoMass™ ACTH Fragment 18-39 MALDI-MS Standard
CAS Number
53917-42-3
MDL Number
MFCD00076159
PubChem SID
162090432
24890445
24891334
PubChem CID
16133227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16133227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6343448  H Acceptors 41 
H Donor 32  LogD (pH = 5.5) -20.282282 
LogD (pH = 7.4) -26.594751  Log P -13.821955 
Molar Refractivity 619.1551 cm3 Polarizability 238.45963 Å3
Polar Surface Area 1006.02 Å2 Rotatable Bonds 75 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... POMC(5443) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
vial of 10 nmol expand Show data source
Mol. Weight
monoisotopic mol wt 2,464.1989 Da expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152723 external link
Source/Species: Human
Sigma Aldrich - A0673 external link
Amino Acid Sequence
Arg-Pro-Val-Lys-Val-Tyr-Pro-Asn-Gly-Ala-Glu-Asp-Glu-Ser-Ala-Glu-Ala-Phe-Pro-Leu-Glu-Phe
Biochem/physiol Actions
Facilitatory effect exerted on paradoxical sleep in the rat: stimulates insulin release.
Sigma Aldrich - A8346 external link
Amino Acid Sequence
Arg-Pro-Val-Lys-Val-Tyr-Pro-Asn-Gly-Ala-Glu-Asp-Glu-Ser-Ala-Glu-Ala-Phe-Pro-Leu-Glu-Phe
Application
Peptide calibration standard for MALDI-MS instruments; 1 vial contains 10 nmols.
Legal Information
ProteoMass is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Larsson, L.I., Histochemistry, 55: 225, (1978).
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PATENTS

PATENTS

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