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198903-88-7 | 2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(5-thiazolyl)phenyl]methyl]-, dimethyl ester, (3S,8S,9S,12S)- (9CI)
CAS No: 198903-88-7 Catalog No: AG002BSG MDL No:
Product Description
Catalog Number:
AG002BSG
Chemical Name:
2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(5-thiazolyl)phenyl]methyl]-, dimethyl ester, (3S,8S,9S,12S)- (9CI)
CAS Number:
198903-88-7
Molecular Formula:
C36H50N6O7S
Molecular Weight:
710.8832
IUPAC Name:
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(1,3-thiazol-5-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C36H50N6O7S/c1-35(2,3)29(39-33(46)48-7)31(44)38-26(18-23-12-10-9-11-13-23)27(43)21-42(41-32(45)30(36(4,5)6)40-34(47)49-8)20-24-14-16-25(17-15-24)28-19-37-22-50-28/h9-17,19,22,26-27,29-30,43H,18,20-21H2,1-8H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t26-,27-,29+,30+/m0/s1
InChI Key:
QUDILHMWVMUYMR-BPYIEZMESA-N
SMILES:
COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1cncs1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O
Properties
Complexity:
1100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
710.346g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
710.891g/mol
Monoisotopic Mass:
710.346g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
200A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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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