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188978-02-1 | 2H-1,3-Diazepin-2-one, 1-[(3-amino-1H-indazol-5-yl)methyl]-3-butylhexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CAS No: 188978-02-1 Catalog No: AG002HND MDL No:
Product Description
Catalog Number:
AG002HND
Chemical Name:
2H-1,3-Diazepin-2-one, 1-[(3-amino-1H-indazol-5-yl)methyl]-3-butylhexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CAS Number:
188978-02-1
Molecular Formula:
C31H37N5O3
Molecular Weight:
527.6572
IUPAC Name:
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-butyl-5,6-dihydroxy-1,3-diazepan-2-one
InChI:
InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-25-24(17-23)30(32)34-33-25/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
InChI Key:
CGEJBZXGNPASAG-GKQHHHCTSA-N
SMILES:
CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1ccc2c(c1)c(N)n[nH]2)Cc1ccccc1)O
Properties
Complexity:
773
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
527.29g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
527.669g/mol
Monoisotopic Mass:
527.29g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| Non-peptidic HIV protease inhibitors. | Current topics in medicinal chemistry 20040101 |
| Synthesis, antiviral activity and pharmacokinetics of P1/P1' substituted 3-aminoindazole cyclic urea HIV protease inhibitors. | Bioorganic & medicinal chemistry letters 20030224 |
| Design and selection of DMP 850 and DMP 851: the next generation of cyclic urea HIV protease inhibitors. | Chemistry & biology 19981001 |
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