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141396-11-4 | 2,5,9,12-Tetraaza-7-phosphatridecanedioic acid, 7-hydroxy-3,11-bis(1-methylethyl)-4,10-dioxo-6,8-bis(phenylmethyl)-, bis(phenylmethyl) ester, 7-oxide, [3S-(3R*,6R*,8R*,11R*)]- (9CI)
CAS No: 141396-11-4 Catalog No: AG001GCG MDL No:
Product Description
Catalog Number:
AG001GCG
Chemical Name:
2,5,9,12-Tetraaza-7-phosphatridecanedioic acid, 7-hydroxy-3,11-bis(1-methylethyl)-4,10-dioxo-6,8-bis(phenylmethyl)-, bis(phenylmethyl) ester, 7-oxide, [3S-(3R*,6R*,8R*,11R*)]- (9CI)
CAS Number:
141396-11-4
Molecular Formula:
C7H13Cl2N3O2
Molecular Weight:
242.1030
IUPAC Name:
bis[(1S)-1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]phosphinic acid
InChI:
InChI=1S/C42H51N4O8P/c1-29(2)37(45-41(49)53-27-33-21-13-7-14-22-33)39(47)43-35(25-31-17-9-5-10-18-31)55(51,52)36(26-32-19-11-6-12-20-32)44-40(48)38(30(3)4)46-42(50)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-38H,25-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)/t35-,36-,37-,38-/m0/s1
InChI Key:
NKLAQVJZOVABOV-ZQWQDMLBSA-N
SMILES:
O=NN(C(=O)NCC(Cl)C)CC(Cl)C
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
770.344g/mol
Formal Charge:
0
Heavy Atom Count:
55
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
770.864g/mol
Monoisotopic Mass:
770.344g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
Literature
| Title | Journal |
|---|---|
| Inhibition of human immunodeficiency virus-1 protease by a C2-symmetric phosphinate. Synthesis and crystallographic analysis. | Biochemistry 19930810 |
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