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167826-26-8 | Methanesulfonamide, N,N'-[[tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl]di-5,1-pentanediyl]bis-, [4R-(4α,5α,6β,7β)]- (9CI)
CAS No: 167826-26-8 Catalog No: AG001XMW MDL No:
Product Description
Catalog Number:
AG001XMW
Chemical Name:
Methanesulfonamide, N,N'-[[tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl]di-5,1-pentanediyl]bis-, [4R-(4α,5α,6β,7β)]- (9CI)
CAS Number:
167826-26-8
Molecular Formula:
C31H48N4O7S2
Molecular Weight:
652.8654
IUPAC Name:
N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methanesulfonamido)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]methanesulfonamide
InChI:
InChI=1S/C31H48N4O7S2/c1-43(39,40)32-19-11-5-13-21-34-27(23-25-15-7-3-8-16-25)29(36)30(37)28(24-26-17-9-4-10-18-26)35(31(34)38)22-14-6-12-20-33-44(2,41)42/h3-4,7-10,15-18,27-30,32-33,36-37H,5-6,11-14,19-24H2,1-2H3/t27-,28-,29+,30+/m1/s1
InChI Key:
SPFDDOLVNJYPAH-XAZDILKDSA-N
SMILES:
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)CCCCCNS(=O)(=O)C)CCCCCNS(=O)(=O)C
Properties
Complexity:
970
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
652.296g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
652.866g/mol
Monoisotopic Mass:
652.296g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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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