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116662-73-8 | 1H-Indole-2-carboxylic acid, N2-(3-pyridinylcarbonyl)-L-lysyl-D-γ-glutamyloctahydro-, (2S,3aS,7aS)-
CAS No: 116662-73-8 Catalog No: AG000CYL MDL No:
Product Description
Catalog Number:
AG000CYL
Chemical Name:
1H-Indole-2-carboxylic acid, N2-(3-pyridinylcarbonyl)-L-lysyl-D-γ-glutamyloctahydro-, (2S,3aS,7aS)-
CAS Number:
116662-73-8
Molecular Formula:
C26H38N6O6
Molecular Weight:
530.6165
IUPAC Name:
1-[(2R)-5-amino-2-[[(2S)-6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
InChI:
InChI=1S/C26H38N6O6/c27-12-4-3-8-18(30-23(34)17-7-5-13-29-15-17)24(35)31-19(10-11-22(28)33)25(36)32-20-9-2-1-6-16(20)14-21(32)26(37)38/h5,7,13,15-16,18-21H,1-4,6,8-12,14,27H2,(H2,28,33)(H,30,34)(H,31,35)(H,37,38)/t16?,18-,19+,20?,21?/m0/s1
InChI Key:
NOFGQEQHEIOIBW-GFXZXOAQSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1C2CCCCC2CC1C(=O)O)CCC(=O)N)NC(=O)c1cccnc1
Properties
Complexity:
869
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
530.285g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
530.626g/mol
Monoisotopic Mass:
530.285g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4
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