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102577-25-3 molecular structure
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(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

ChemBase ID: 128583
Molecular Formular: C38H63N7O8
Molecular Mass: 745.94892
Monoisotopic Mass: 745.47381201
SMILES and InChIs

SMILES:
OC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@H](CC)C
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(cc1)O)[C@H](CC)C)N
InChI:
InChI=1S/C38H63N7O8/c1-7-23(5)31(36(50)42-29(38(52)53)20-22(3)4)43-34(48)28(21-25-14-16-26(46)17-15-25)41-35(49)30-13-11-19-45(30)37(51)32(24(6)8-2)44-33(47)27(40)12-9-10-18-39/h14-17,22-24,27-32,46H,7-13,18-21,39-40H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,52,53)/t23-,24-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey:
RZMLVIHXZGQADB-YLUGYNJDSA-N

Cite this record

CBID:128583 http://www.chembase.cn/molecule-128583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
IUPAC Traditional name
(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
Synonyms
Neuromedin N
CAS Number
102577-25-3
PubChem SID
162222890
PubChem CID
9940301
3025353
IUPHAR ligand ID
1578
Wikipedia Title
Neuromedin_N

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.722833  H Acceptors 10 
H Donor LogD (pH = 5.5) -2.6083295 
LogD (pH = 7.4) -0.9221936  Log P -0.30734473 
Molar Refractivity 199.4523 cm3 Polarizability 78.80942 Å3
Polar Surface Area 246.28 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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