N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide

C31H34N2O3S — CID 59746311

IUPACN-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide
SMILESCC(=O)[C@H](CSCc1ccccc1)NC(=O)N(C(=O)c1cccc(-c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C31H34N2O3S/c1-23(34)29(22-37-21-24-12-5-2-6-13-24)32-31(36)33(28-18-9-4-10-19-28)30(35)27-17-11-16-26(20-27)25-14-7-3-8-15-25/h2-3,5-8,11-17,20,28-29H,4,9-10,18-19,21-22H2,1H3,(H,32,36)/t29-/m0/s1
InChIKeyIUAFKVARKCHXCJ-LJAQVGFWSA-N
MW514.69 g/mol
LogP6.73
Rot. Bonds9

About N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide

N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide (PubChem CID 59746311) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide.

Molecular Properties

Compound NameN-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide
PubChem CID59746311
Molecular FormulaC31H34N2O3S
Molecular Weight514.69 g/mol
Exact Mass514.23
IUPAC NameN-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide
SMILESCC(=O)[C@H](CSCc1ccccc1)NC(=O)N(C(=O)c1cccc(-c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C31H34N2O3S/c1-23(34)29(22-37-21-24-12-5-2-6-13-24)32-31(36)33(28-18-9-4-10-19-28)30(35)27-17-11-16-26(20-27)25-14-7-3-8-15-25/h2-3,5-8,11-17,20,28-29H,4,9-10,18-19,21-22H2,1H3,(H,32,36)/t29-/m0/s1
InChIKeyIUAFKVARKCHXCJ-LJAQVGFWSA-N
XLogP6.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid
CID 158220765
N-[[(2R)-3-benzylsulfanyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]-3-phenyl-N-propylbenzamide
CID 59746319
(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746292
(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
CID 24967196
(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 90860279
(2R)-3-benzylsulfanyl-2-[[[3-(carboxymethyl)-5-phenylbenzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746246
(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 24968270
(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746212
(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
CID 123826533
(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
CID 123200632
(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 90719522

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide?
The IUPAC name of N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide (CID 59746311) is N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide.
What is the SMILES notation for N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide?
The canonical SMILES for N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide is CC(=O)[C@H](CSCc1ccccc1)NC(=O)N(C(=O)c1cccc(-c2ccccc2)c1)C1CCCCC1.
What is the InChIKey of N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide?
The InChIKey is IUAFKVARKCHXCJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-23(34)29(22-37-21-24-12-5-2-6-13-24)32-31(36)33(28-18-9-4-10-19-28)30(35)27-17-11-16-26(20-27)25-14-7-3-8-15-25/h2-3,5-8,11-17,20,28-29H,4,9-10,18-19,21-22H2,1H3,(H,32,36)/t29-/m0/s1.
What are the key properties of N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide?
N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide has a molecular weight of 514.69 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide is sourced from PubChem (CID 59746311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).