CAS 124020-60-6 | L-Valine, N-[N-[3-hydroxy-6-methyl-1-oxo-4-[[N2-[N2-(N-L-valyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]heptyl]-L-isoleucyl]-, [S-(R*,R*)]- (9CI) | CAS Number 124020-60-6

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124020-60-6 | L-Valine, N-[N-[3-hydroxy-6-methyl-1-oxo-4-[[N2-[N2-(N-L-valyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]heptyl]-L-isoleucyl]-, [S-(R,R)]- (9CI)

CAS No: 124020-60-6 Catalog No: AG000LFE MDL No:

Product Description

Catalog Number:

AG000LFE

Chemical Name:

L-Valine, N-[N-[3-hydroxy-6-methyl-1-oxo-4-[[N2-[N2-(N-L-valyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]heptyl]-L-isoleucyl]-, [S-(R*,R*)]- (9CI)

CAS Number:

124020-60-6

Molecular Formula:

C36H65N9O12

Molecular Weight:

815.9544

IUPAC Name:

(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

InChI:

InChI=1S/C36H65N9O12/c1-9-19(8)30(35(55)45-29(18(6)7)36(56)57)44-27(50)14-24(47)21(12-16(2)3)41-32(52)22(13-26(38)49)42-31(51)20(10-11-25(37)48)40-33(53)23(15-46)43-34(54)28(39)17(4)5/h16-24,28-30,46-47H,9-15,39H2,1-8H3,(H2,37,48)(H2,38,49)(H,40,53)(H,41,52)(H,42,51)(H,43,54)(H,44,50)(H,45,55)(H,56,57)/t19-,20-,21-,22-,23-,24-,28-,29-,30-/m0/s1

InChI Key:

FLWKEOUQUFIEEX-RBXVSGTMSA-N

SMILES:

OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](CC)C)O)CC(C)C)CC(=O)N)CCC(=O)N)NC(=O)[C@H](C(C)C)N

Properties

Complexity:

1410

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

815.475g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

815.967g/mol

Monoisotopic Mass:

815.475g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

365A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-4.4

Literature

Title	Journal
Inhibitors of HIV-1 protease.	Journal of enzyme inhibition 19920101
Specificity and inhibition of proteases from human immunodeficiency viruses 1 and 2.	The Journal of biological chemistry 19900825
Substrate analogue inhibition and active site titration of purified recombinant HIV-1 protease.	Biochemistry 19900109