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121850-02-0

121850-02-0 | Carbamic acid, [3-amino-1-[[[4-[[1-(aminocarbonyl)-2-methylbutyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]amino]carbonyl]-3-oxopropyl]-, phenylmethyl ester, [1S-[1R*(R*),2R*,4(1R*,2R*)]]- (9CI)

CAS No: 121850-02-0 Catalog No: AG00165B MDL No:

Product Description

Catalog Number:
AG00165B
Chemical Name:
Carbamic acid, [3-amino-1-[[[4-[[1-(aminocarbonyl)-2-methylbutyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]amino]carbonyl]-3-oxopropyl]-, phenylmethyl ester, [1S-[1R*(R*),2R*,4(1R*,2R*)]]- (9CI)
CAS Number:
121850-02-0
Molecular Formula:
C26H41N5O7
Molecular Weight:
535.6330
IUPAC Name:
benzyl N-[(2S)-4-amino-1-[[(3S,4S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
InChI:
InChI=1S/C26H41N5O7/c1-5-16(4)23(24(28)35)31-22(34)13-20(32)18(11-15(2)3)29-25(36)19(12-21(27)33)30-26(37)38-14-17-9-7-6-8-10-17/h6-10,15-16,18-20,23,32H,5,11-14H2,1-4H3,(H2,27,33)(H2,28,35)(H,29,36)(H,30,37)(H,31,34)/t16-,18-,19-,20-,23-/m0/s1
InChI Key:
IMVXBBMHHNFUIY-WGLQCKHLSA-N
SMILES:
CC[C@@H]([C@@H](C(=O)N)NC(=O)C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(=O)N)CC(C)C)O)C

Properties

Complexity:
801  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
535.301g/mol
Formal Charge:
0
Heavy Atom Count:
38  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
6  
Isotope Atom Count:
0
Molecular Weight:
535.642g/mol
Monoisotopic Mass:
535.301g/mol
Rotatable Bond Count:
17  
Topological Polar Surface Area:
203A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  

Literature

Title Journal
Modified oligopeptides designed to interact with the HIV-1 proteinase inhibit viral replication. Archives of virology 19900101

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