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167826-88-2 | 2H-1,3-Diazepin-2-one, 4,7-bis(2-ethylbutyl)hexahydro-5,6-dihydroxy-1,3-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CAS No: 167826-88-2 Catalog No: AG001XMT MDL No:
Product Description
Catalog Number:
AG001XMT
Chemical Name:
2H-1,3-Diazepin-2-one, 4,7-bis(2-ethylbutyl)hexahydro-5,6-dihydroxy-1,3-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CAS Number:
167826-88-2
Molecular Formula:
C31H46N2O3
Molecular Weight:
494.7085
IUPAC Name:
(4R,5S,6S,7R)-1-benzyl-3-(cyclohexa-1,5-dien-1-ylmethyl)-4,7-bis(2-ethylbutyl)-5,6-dihydroxy-1,3-diazepan-2-one
InChI:
InChI=1S/C31H48N2O3/c1-5-23(6-2)19-27-29(34)30(35)28(20-24(7-3)8-4)33(22-26-17-13-10-14-18-26)31(36)32(27)21-25-15-11-9-12-16-25/h9,11-13,15-18,23-24,27-30,34-35H,5-8,10,14,19-22H2,1-4H3/t27-,28-,29+,30+/m1/s1
InChI Key:
OBPQHZUVRTZNBQ-XAZDILKDSA-N
SMILES:
CCC(C[C@@H]1[C@H](O)[C@@H](O)[C@H](N(C(=O)N1Cc1ccccc1)Cc1ccccc1)CC(CC)CC)CC
Properties
Complexity:
721
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
496.366g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
496.736g/mol
Monoisotopic Mass:
496.366g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
64A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
Literature
| Title | Journal |
|---|---|
| Counteracting HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with XV638 and SD146, cyclic urea amides with broad specificities. | Biochemistry 19981027 |
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