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3-amino-3-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid
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ChemBase ID:
132790
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Molecular Formular:
C34H54N8O10S
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Molecular Mass:
766.90516
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Monoisotopic Mass:
766.36836097
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SMILES and InChIs
SMILES:
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N
Canonical SMILES:
CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(=O)O)N)CO)CC(C)C
InChI:
InChI=1S/C34H54N8O10S/c1-18(2)13-23(31(49)39-22(29(36)47)11-12-53-5)38-26(44)16-37-34(52)28(19(3)4)42-32(50)24(14-20-9-7-6-8-10-20)40-33(51)25(17-43)41-30(48)21(35)15-27(45)46/h6-10,18-19,21-25,28,43H,11-17,35H2,1-5H3,(H2,36,47)(H,37,52)(H,38,44)(H,39,49)(H,40,51)(H,41,48)(H,42,50)(H,45,46)
InChIKey:
YLVSTHFZZCHRCL-UHFFFAOYSA-N
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Cite this record
CBID:132790 http://www.chembase.cn/molecule-132790.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-amino-3-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid
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IUPAC Traditional name
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3-amino-3-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid
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Synonyms
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α-Neurokinin Fragment 4-10
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.37129
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H Acceptors
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11
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H Donor
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10
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LogD (pH = 5.5)
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-4.6766486
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LogD (pH = 7.4)
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-4.73028
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Log P
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-4.6764894
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Molar Refractivity
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193.566 cm3
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Polarizability
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76.29283 Å3
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Polar Surface Area
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301.24 Å2
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Rotatable Bonds
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24
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
N5141
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Amino Acid Sequence Asp-Ser-Phe-Val-Gly-Leu-Met-NH2 Biochem/physiol Actions NK-2 tachykinin receptor agonist. |
PATENTS
PATENTS
PubChem Patent
Google Patent