(2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid

C32H36N2O6S — CID 155907145

IUPAC(2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CS(=O)(=O)CC2CCCCC2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H36N2O6S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-41(39,40)21-25-8-4-2-5-9-25/h3,6-7,10-19,25,29H,2,4-5,8-9,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeyTZBNSZNCLWFKOH-LJAQVGFWSA-N
MW576.72 g/mol
LogP5.46
Rot. Bonds10

About (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid

(2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (PubChem CID 155907145) has the molecular formula C32H36N2O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
PubChem CID155907145
Molecular FormulaC32H36N2O6S
Molecular Weight576.72 g/mol
Exact Mass576.23
IUPAC Name(2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CS(=O)(=O)CC2CCCCC2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H36N2O6S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-41(39,40)21-25-8-4-2-5-9-25/h3,6-7,10-19,25,29H,2,4-5,8-9,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeyTZBNSZNCLWFKOH-LJAQVGFWSA-N
XLogP5.46
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Abt-839
CID 447312
(2S)-2-{[4-({[(2S)-1-cyclohexyl-3-(ethylsulfanyl)propan-2-yl]amino}methyl)-2-(2-methylphenyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
CID 10721546
(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
CID 24968271
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10579545
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651030
(R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
CID 155907144
(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
CID 155907146
(R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
CID 155907147
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 10507612
(2S)-2-[[4-[[[(2S)-1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10579202
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 10793939

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (CID 155907145) is (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is Cc1ccc(CN(C(=O)N[C@@H](CS(=O)(=O)CC2CCCCC2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The InChIKey is TZBNSZNCLWFKOH-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N2O6S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-41(39,40)21-25-8-4-2-5-9-25/h3,6-7,10-19,25,29H,2,4-5,8-9,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1.
What are the key properties of (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
(2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid has a molecular weight of 576.72 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 155907145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).