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128315-56-0 molecular structure
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(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3R,8R,11S,14S,20S,23S,26S,29S,34aS)-20,29-bis(3-carbamimidamidopropyl)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-26-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-11-[2-(methylsulfanyl)ethyl]-1,9,12,15,18,21,24,27,30-nonaoxo-23-(propan-2-yl)-dotriacontahydropyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-8-yl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-phenylpropanamido]propanoic acid

ChemBase ID: 133833
Molecular Formular: C105H160N30O26S4
Molecular Mass: 2386.8393
Monoisotopic Mass: 2385.10028939
SMILES and InChIs

SMILES:
CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)C(C)C)CCCNC(=N)N
Canonical SMILES:
CSCC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CC(C)C)CCCNC(=N)N)C(C)C)Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1)CC(=O)O)CCSC)CC(C)C)CCCNC(=N)N
InChI:
InChI=1S/C105H160N30O26S4/c1-53(2)42-70-86(144)118-50-80(138)119-64(24-16-36-114-103(108)109)90(148)133-83(55(5)6)100(158)130-73(45-58-28-30-60(136)31-29-58)93(151)124-69(26-18-38-116-105(112)113)101(159)135-39-19-27-78(135)99(157)132-77(98(156)128-74(46-59-49-117-63-23-15-14-22-61(59)63)95(153)121-66(32-33-79(107)137)91(149)134-84(56(7)8)102(160)161)52-165-164-51-76(97(155)123-68(35-41-163-10)88(146)126-70)131-87(145)65(25-17-37-115-104(110)111)120-92(150)71(43-54(3)4)127-89(147)67(34-40-162-9)122-96(154)75(48-82(141)142)129-94(152)72(44-57-20-12-11-13-21-57)125-85(143)62(106)47-81(139)140/h11-15,20-23,28-31,49,53-56,62,64-78,83-84,117,136H,16-19,24-27,32-48,50-52,106H2,1-10H3,(H2,107,137)(H,118,144)(H,119,138)(H,120,150)(H,121,153)(H,122,154)(H,123,155)(H,124,151)(H,125,143)(H,126,146)(H,127,147)(H,128,156)(H,129,152)(H,130,158)(H,131,145)(H,132,157)(H,133,148)(H,134,149)(H,139,140)(H,141,142)(H,160,161)(H4,108,109,114)(H4,110,111,115)(H4,112,113,116)/t62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,83-,84-/m0/s1
InChIKey:
MWLPXSMFEPHETN-QRXCLJFASA-N

Cite this record

CBID:133833 http://www.chembase.cn/molecule-133833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3R,8R,11S,14S,20S,23S,26S,29S,34aS)-20,29-bis(3-carbamimidamidopropyl)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-26-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-11-[2-(methylsulfanyl)ethyl]-1,9,12,15,18,21,24,27,30-nonaoxo-23-(propan-2-yl)-dotriacontahydropyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-8-yl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-phenylpropanamido]propanoic acid
IUPAC Traditional name
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3R,8R,11S,14S,20S,23S,26S,29S,34aS)-20,29-bis(3-carbamimidamidopropyl)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-26-[(4-hydroxyphenyl)methyl]-23-isopropyl-14-(2-methylpropyl)-11-[2-(methylsulfanyl)ethyl]-1,9,12,15,18,21,24,27,30-nonaoxo-docosahydro-2H-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-8-yl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-phenylpropanamido]propanoic acid
Synonyms
MCH
Melanin Concentrating Hormone rat
CAS Number
128315-56-0
MDL Number
MFCD00080193
PubChem SID
162228110
PubChem CID
24868207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M4542 external link Add to cart Please log in.
Data Source Data ID
PubChem 24868207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.966927  H Acceptors 36 
H Donor 33  LogD (pH = 5.5) -13.068428 
LogD (pH = 7.4) -11.393507  Log P -10.693514 
Molar Refractivity 640.3239 cm3 Polarizability 238.32181 Å3
Polar Surface Area 917.74 Å2 Rotatable Bonds 56 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
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
rat ... Pmch(24659) expand Show data source
Purity
≥90% (HPLC) expand Show data source
Compostion
Peptide content, ≥70% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M4542 external link
Amino Acid Sequence
Asp-Phe-Asp-Met-Leu-Arg-Cys-Met-Leu-Gly-Arg-Val-Tyr-Arg-Pro-Cys-Trp-Gln-Val [Disulfide Bridge: 7-16]
Biochem/physiol Actions
Hypothalamic appetite stimulant; ligand for somatostatin-like receptor 1.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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