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Home > Pyridines > 198904-22-2
198904-22-2 | 2,5,6,10,13-Pentaazatetradecanedioic acid, 8-hydroxy-3,12-bis(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-
CAS No: 198904-22-2 Catalog No: AG002BTF MDL No:
Product Description
Catalog Number:
AG002BTF
Chemical Name:
2,5,6,10,13-Pentaazatetradecanedioic acid, 8-hydroxy-3,12-bis(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-
CAS Number:
198904-22-2
Molecular Formula:
C36H48N6O7
Molecular Weight:
676.8023
IUPAC Name:
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C36H48N6O7/c1-23(2)31(39-35(46)48-5)33(44)38-29(20-25-12-8-7-9-13-25)30(43)22-42(41-34(45)32(24(3)4)40-36(47)49-6)21-26-15-17-27(18-16-26)28-14-10-11-19-37-28/h7-19,23-24,29-32,43H,20-22H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t29-,30-,31-,32-/m0/s1
InChI Key:
VYMKRRDHEOUFPR-YDPTYEFTSA-N
SMILES:
COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OC)O)C(C)C
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
676.358g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
676.815g/mol
Monoisotopic Mass:
676.358g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
Literature
| Title | Journal |
|---|---|
| New aza-dipeptide analogues as potent and orally absorbed HIV-1 protease inhibitors: candidates for clinical development. | Journal of medicinal chemistry 19980827 |
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