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21880-05-7 molecular structure
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3-{2-[2-(3-aminopropanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid

ChemBase ID: 131415
Molecular Formular: C32H41N7O7S
Molecular Mass: 667.77564
Monoisotopic Mass: 667.27881769
SMILES and InChIs

SMILES:
CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCN
Canonical SMILES:
CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCN
InChI:
InChI=1S/C32H41N7O7S/c1-47-14-12-23(37-31(45)25(36-27(40)11-13-33)16-20-18-35-22-10-6-5-9-21(20)22)30(44)39-26(17-28(41)42)32(46)38-24(29(34)43)15-19-7-3-2-4-8-19/h2-10,18,23-26,35H,11-17,33H2,1H3,(H2,34,43)(H,36,40)(H,37,45)(H,38,46)(H,39,44)(H,41,42)
InChIKey:
MOWCPYGCIKKUPN-UHFFFAOYSA-N

Cite this record

CBID:131415 http://www.chembase.cn/molecule-131415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[2-(3-aminopropanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-{2-[2-(3-aminopropanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid
Synonyms
des-Boc-Pentagastrin
β-Ala-Trp-Met-Asp-Phe amide acetate salt
CAS Number
21880-05-7
PubChem SID
162225693
PubChem CID
71308441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6962605  H Acceptors
H Donor LogD (pH = 5.5) -2.710452 
LogD (pH = 7.4) -2.7125041  Log P -2.7068346 
Molar Refractivity 175.1632 cm3 Polarizability 69.45888 Å3
Polar Surface Area 238.6 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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