CAS 145631-04-5 | Carbamic acid, [5-[(2,3-dihydro-2-hydroxy-1H-inden-1-yl)amino]-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl]-, cyclopentyl ester, [1S-[1α(1R*,2R*,4S*),2α]]- (9CI) | CAS Number 145631-04-5

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145631-04-5 | Carbamic acid, [5-[(2,3-dihydro-2-hydroxy-1H-inden-1-yl)amino]-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl]-, cyclopentyl ester, [1S-[1α(1R,2R,4S*),2α]]- (9CI)

CAS No: 145631-04-5 Catalog No: AG001D90 MDL No:

Product Description

Catalog Number:

AG001D90

Chemical Name:

Carbamic acid, [5-[(2,3-dihydro-2-hydroxy-1H-inden-1-yl)amino]-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl]-, cyclopentyl ester, [1S-[1α(1R*,2R*,4S*),2α]]- (9CI)

CAS Number:

145631-04-5

Molecular Formula:

C34H40N2O5

Molecular Weight:

556.6918

IUPAC Name:

cyclopentyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

InChI:

InChI=1S/C34H40N2O5/c37-30(29(20-24-13-5-2-6-14-24)35-34(40)41-27-16-8-9-17-27)22-26(19-23-11-3-1-4-12-23)33(39)36-32-28-18-10-7-15-25(28)21-31(32)38/h1-7,10-15,18,26-27,29-32,37-38H,8-9,16-17,19-22H2,(H,35,40)(H,36,39)/t26-,29+,30+,31-,32+/m1/s1

InChI Key:

UMNROTOYYWSPDV-KHQGQIEXSA-N

SMILES:

O=C(N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OC1CCCC1

Properties

Complexity:

820

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

556.294g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

556.703g/mol

Monoisotopic Mass:

556.294g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

108A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.2

Literature

Title	Journal
Harnessing nature's insight: design of aspartyl protease inhibitors from treatment of drug-resistant HIV to Alzheimer's disease.	Journal of medicinal chemistry 20090423
3-Tetrahydrofuran and pyran urethanes as high-affinity P2-ligands for HIV-1 protease inhibitors.	Journal of medicinal chemistry 19930122