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(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanamido]-3-phenylpropanamido]-3-methylbutanamido]-N-methylacetamido}-4-methylpentanamido]hexanoic acid
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ChemBase ID:
131824
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Molecular Formular:
C39H64N8O10
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Molecular Mass:
804.97306
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Monoisotopic Mass:
804.47454029
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SMILES and InChIs
SMILES:
CCCC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O)CCCC)CC(C)C)C)C(C)C)Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
InChI:
InChI=1S/C39H64N8O10/c1-7-8-16-28(39(56)57)44-37(54)30(19-23(2)3)47(6)31(48)22-42-38(55)33(24(4)5)46-36(53)29(20-25-14-10-9-11-15-25)45-35(52)27(17-12-13-18-40)43-34(51)26(41)21-32(49)50/h9-11,14-15,23-24,26-30,33H,7-8,12-13,16-22,40-41H2,1-6H3,(H,42,55)(H,43,51)(H,44,54)(H,45,52)(H,46,53)(H,49,50)(H,56,57)/t26-,27-,28-,29-,30-,33-/m0/s1
InChIKey:
PLJWDMCXCWRSKI-HLYNNXGTSA-N
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Cite this record
CBID:131824 http://www.chembase.cn/molecule-131824.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanamido]-3-phenylpropanamido]-3-methylbutanamido]-N-methylacetamido}-4-methylpentanamido]hexanoic acid
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IUPAC Traditional name
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(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanamido]-3-phenylpropanamido]-3-methylbutanamido]-N-methylacetamido}-4-methylpentanamido]hexanoic acid
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Synonyms
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[Lys5, MeLeu9, Nle10]-α-Neurokinin Fragment 4-10
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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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3.281743
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H Acceptors
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12
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H Donor
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9
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LogD (pH = 5.5)
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-4.2375197
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LogD (pH = 7.4)
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-4.2843947
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Log P
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-4.2322745
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Molar Refractivity
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209.0463 cm3
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Polarizability
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82.5755 Å3
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Polar Surface Area
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292.45 Å2
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Rotatable Bonds
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27
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
N145
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Amino Acid Sequence Asp-Lys-Phe-Val-Gly-(NMe-Leu)-Nle-NH Biochem/physiol Actions Potent NK-2 tachykinin receptor agonist. |
PATENTS
PATENTS
PubChem Patent
Google Patent