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136058-54-3 molecular structure
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2-[2-(2-{2-[2-(2-{2-[2-(2-aminoacetamido)-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido}-3-(1H-indol-3-yl)propanamido)propanamido]-3-methylbutanamido}acetamido)-3-(1H-imidazol-5-yl)propanamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

ChemBase ID: 133009
Molecular Formular: C49H72N16O11S
Molecular Mass: 1093.26158
Monoisotopic Mass: 1092.5287182
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)CN
Canonical SMILES:
CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1[nH]cnc1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)CN)CO)Cc1[nH]cnc1)C)CC(C)C
InChI:
InChI=1S/C49H72N16O11S/c1-25(2)13-34(45(72)61-33(42(51)69)11-12-77-6)62-46(73)36(15-29-19-52-23-56-29)59-40(68)21-55-49(76)41(26(3)4)65-43(70)27(5)58-44(71)35(14-28-18-54-32-10-8-7-9-31(28)32)63-47(74)37(16-30-20-53-24-57-30)64-48(75)38(22-66)60-39(67)17-50/h7-10,18-20,23-27,33-38,41,54,66H,11-17,21-22,50H2,1-6H3,(H2,51,69)(H,52,56)(H,53,57)(H,55,76)(H,58,71)(H,59,68)(H,60,67)(H,61,72)(H,62,73)(H,63,74)(H,64,75)(H,65,70)
InChIKey:
CDSKUMVQOSVSRF-UHFFFAOYSA-N

Cite this record

CBID:133009 http://www.chembase.cn/molecule-133009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-{2-[2-(2-{2-[2-(2-aminoacetamido)-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido}-3-(1H-indol-3-yl)propanamido)propanamido]-3-methylbutanamido}acetamido)-3-(1H-imidazol-5-yl)propanamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
IUPAC Traditional name
2-[2-(2-{2-[2-(2-{2-[2-(2-aminoacetamido)-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido}-3-(1H-indol-3-yl)propanamido)propanamido]-3-methylbutanamido}acetamido)-3-(3H-imidazol-4-yl)propanamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
Synonyms
[Ser2]-Neuromedin C
CAS Number
136058-54-3
MDL Number
MFCD00214338
PubChem SID
162227286
24897526
PubChem CID
5049566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N1773 external link Add to cart Please log in.
Data Source Data ID
PubChem 5049566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.434372  H Acceptors 14 
H Donor 15  LogD (pH = 5.5) -8.707321 
LogD (pH = 7.4) -6.08991  Log P -5.392329 
Molar Refractivity 281.1388 cm3 Polarizability 110.311455 Å3
Polar Surface Area 424.39 Å2 Rotatable Bonds 32 
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
human ... GRP(2922) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Compostion
Peptide content, ~70% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N1773 external link
Amino Acid Sequence
Gly-Ser-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2
Other Notes
Bombesin-like peptide originally isolated from the brain of the European green frog, Rana ridibunda.
Biochem/physiol Actions
[Ser2]-Neuromedin C is a bombesin-like peptide known to inhibit feeding.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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