HIV Protease Inhibitors - Inhibitors of HIV PROTEASE, an enzyme required for production of proteins needed for viral assembly.

Anti-HIV Agents - Agents used to treat AIDS and/or stop the spread of the HIV infection. These do not include drugs used to treat symptoms or opportunistic infections associated with AIDS.

  Pharmacological Classification

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Molecular Weight	704.85548 [g/mol]
Molecular Formula	C38H52N6O7
XLogP3-AA	5.6
H-Bond Donor	5
H-Bond Acceptor	9
Rotatable Bond Count	18
Tautomer Count	16
Exact Mass	704.389748
MonoIsotopic Mass	704.389748
Topological Polar Surface Area	171
Heavy Atom Count	51
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom StereoCenter Count	4
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: methyl
N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,
3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-
phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Canonical SMILES: CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C
(C)(C)C)NC(=O)OC)O)NC(=O)OC
Isomeric SMILES: CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=
CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI: InChI=1S/C38H52N6O7/c1-37(2,
3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34
(47)32(38(4,
5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,
29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,
31+,32+/m0/s1
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N

CID 148192   
Related Compounds:

Similar Compounds: 177 Links

Substances:
    All: 70 Links
    Same structure: 20 Links
    Mixture: 50 Links

Category: [for same structure substances]