N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide

C27H30N2O3S — CID 14696315

IUPACN-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide
SMILESCOc1ccc(CSC[C@H](NC(=O)c2ccccc2)C(=O)NC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C27H30N2O3S/c1-27(2,22-12-8-5-9-13-22)29-26(31)24(28-25(30)21-10-6-4-7-11-21)19-33-18-20-14-16-23(32-3)17-15-20/h4-17,24H,18-19H2,1-3H3,(H,28,30)(H,29,31)/t24-/m0/s1
InChIKeyZGICYBPCDXZEIT-DEOSSOPVSA-N
MW462.62 g/mol
LogP4.78
Rot. Bonds10

About N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide

N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide (PubChem CID 14696315) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide
PubChem CID14696315
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide
SMILESCOc1ccc(CSC[C@H](NC(=O)c2ccccc2)C(=O)NC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C27H30N2O3S/c1-27(2,22-12-8-5-9-13-22)29-26(31)24(28-25(30)21-10-6-4-7-11-21)19-33-18-20-14-16-23(32-3)17-15-20/h4-17,24H,18-19H2,1-3H3,(H,28,30)(H,29,31)/t24-/m0/s1
InChIKeyZGICYBPCDXZEIT-DEOSSOPVSA-N
XLogP4.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 91078903
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
3-[(4-methoxyphenyl)methylsulfanyl]-N-[3-[(4-methoxyphenyl)methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155388326
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
N-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]benzamide
CID 2270387
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
CID 70059462
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide?
The IUPAC name of N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide (CID 14696315) is N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide is COc1ccc(CSC[C@H](NC(=O)c2ccccc2)C(=O)NC(C)(C)c2ccccc2)cc1.
What is the InChIKey of N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide?
The InChIKey is ZGICYBPCDXZEIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-27(2,22-12-8-5-9-13-22)29-26(31)24(28-25(30)21-10-6-4-7-11-21)19-33-18-20-14-16-23(32-3)17-15-20/h4-17,24H,18-19H2,1-3H3,(H,28,30)(H,29,31)/t24-/m0/s1.
What are the key properties of N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide?
N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide has a molecular weight of 462.62 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 14696315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).