[(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid

C28H37N3O6S — CID 67092166

IUPAC[(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)C(N)(CC2(CCC#N)CCCCC2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)cc1
InChIInChI=1S/C28H37N3O6S/c1-37-22-11-13-23(14-12-22)38(35,36)28(30,20-27(17-8-18-29)15-6-3-7-16-27)25(32)24(31-26(33)34)19-21-9-4-2-5-10-21/h2,4-5,9-14,24-25,31-32H,3,6-8,15-17,19-20,30H2,1H3,(H,33,34)/t24-,25+,28?/m0/s1
InChIKeyIXAPUHQEXWBAHZ-UJAFYSHSSA-N
MW543.69 g/mol
LogP4.01
Rot. Bonds12

About [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid

[(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid (PubChem CID 67092166) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid
PubChem CID67092166
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Name[(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)C(N)(CC2(CCC#N)CCCCC2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)cc1
InChIInChI=1S/C28H37N3O6S/c1-37-22-11-13-23(14-12-22)38(35,36)28(30,20-27(17-8-18-29)15-6-3-7-16-27)25(32)24(31-26(33)34)19-21-9-4-2-5-10-21/h2,4-5,9-14,24-25,31-32H,3,6-8,15-17,19-20,30H2,1H3,(H,33,34)/t24-,25+,28?/m0/s1
InChIKeyIXAPUHQEXWBAHZ-UJAFYSHSSA-N
XLogP4.01
TPSA162.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate
CID 90770515
oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973937
tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093397
oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate
CID 57142341
[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68932933
(1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 53238692
methyl N-[(7R,8S)-8-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-amino-7-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-9-phenylnonyl]carbamate
CID 67091466
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 75985346
[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22996389
tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 159834241
methyl 3-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanoate
CID 13213172

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid (CID 67092166) is [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid is COc1ccc(S(=O)(=O)C(N)(CC2(CCC#N)CCCCC2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)cc1.
What is the InChIKey of [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid?
The InChIKey is IXAPUHQEXWBAHZ-UJAFYSHSSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-37-22-11-13-23(14-12-22)38(35,36)28(30,20-27(17-8-18-29)15-6-3-7-16-27)25(32)24(31-26(33)34)19-21-9-4-2-5-10-21/h2,4-5,9-14,24-25,31-32H,3,6-8,15-17,19-20,30H2,1H3,(H,33,34)/t24-,25+,28?/m0/s1.
What are the key properties of [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid?
[(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid has a molecular weight of 543.69 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamic acid is sourced from PubChem (CID 67092166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).