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126657-82-7 | L-threo-Pentonamide, N-[1-[[[(3-amino-5,6-dimethylpyrazinyl)methyl]amino]carbonyl]-2-methylbutyl]-5-cyclohexyl-2,4,5-trideoxy-4-[[N-[N-[1-oxo-6-[[(phenylmethoxy)carbonyl]amino]hexyl]-L-phenylalanyl]glycyl]amino]-, [S-(R*,R*)]- (9CI)
CAS No: 126657-82-7 Catalog No: AG000T1Q MDL No:
Product Description
Catalog Number:
AG000T1Q
Chemical Name:
L-threo-Pentonamide, N-[1-[[[(3-amino-5,6-dimethylpyrazinyl)methyl]amino]carbonyl]-2-methylbutyl]-5-cyclohexyl-2,4,5-trideoxy-4-[[N-[N-[1-oxo-6-[[(phenylmethoxy)carbonyl]amino]hexyl]-L-phenylalanyl]glycyl]amino]-, [S-(R*,R*)]- (9CI)
CAS Number:
126657-82-7
Molecular Formula:
C49H71N9O8
Molecular Weight:
914.1435
IUPAC Name:
benzyl N-[6-[[(2S)-1-[[2-[[(2S,3S)-5-[[(2S,3S)-1-[(3-amino-5,6-dimethylpyrazin-2-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate
InChI:
InChI=1S/C49H71N9O8/c1-5-32(2)45(48(64)52-29-40-46(50)55-34(4)33(3)54-40)58-43(61)28-41(59)38(26-35-18-10-6-11-19-35)56-44(62)30-53-47(63)39(27-36-20-12-7-13-21-36)57-42(60)24-16-9-17-25-51-49(65)66-31-37-22-14-8-15-23-37/h7-8,12-15,20-23,32,35,38-39,41,45,59H,5-6,9-11,16-19,24-31H2,1-4H3,(H2,50,55)(H,51,65)(H,52,64)(H,53,63)(H,56,62)(H,57,60)(H,58,61)/t32-,38-,39-,41-,45-/m0/s1
InChI Key:
HHGJXWXMIPQAKO-XJSDINBQSA-N
SMILES:
CC[C@H]([C@@H](C(=O)NCc1nc(C)c(nc1N)C)NC(=O)C[C@H]([C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)OCc1ccccc1)CC1CCCCC1)O)C
Properties
Complexity:
1490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
913.543g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
914.162g/mol
Monoisotopic Mass:
913.543g/mol
Rotatable Bond Count:
27
Topological Polar Surface Area:
256A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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