(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H38ClN3O5S — CID 100573283

IUPAC(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C32H38ClN3O5S/c1-41-30-19-18-27(21-28(30)33)36(42(2,39)40)23-31(37)35(22-25-14-8-4-9-15-25)29(20-24-12-6-3-7-13-24)32(38)34-26-16-10-5-11-17-26/h3-4,6-9,12-15,18-19,21,26,29H,5,10-11,16-17,20,22-23H2,1-2H3,(H,34,38)/t29-/m0/s1
InChIKeyXURRRDGFYCKTMA-LJAQVGFWSA-N
MW612.19 g/mol
LogP5.20
Rot. Bonds12

About (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100573283) has the molecular formula C32H38ClN3O5S and a molecular weight of 612.19 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100573283
Molecular FormulaC32H38ClN3O5S
Molecular Weight612.19 g/mol
Exact Mass611.22
IUPAC Name(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C32H38ClN3O5S/c1-41-30-19-18-27(21-28(30)33)36(42(2,39)40)23-31(37)35(22-25-14-8-4-9-15-25)29(20-24-12-6-3-7-13-24)32(38)34-26-16-10-5-11-17-26/h3-4,6-9,12-15,18-19,21,26,29H,5,10-11,16-17,20,22-23H2,1-2H3,(H,34,38)/t29-/m0/s1
InChIKeyXURRRDGFYCKTMA-LJAQVGFWSA-N
XLogP5.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.19
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524810
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252937
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578004
(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573138
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177678
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075962
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212404
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540136
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133177768
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080949
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125082364
N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100573283) is (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is XURRRDGFYCKTMA-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38ClN3O5S/c1-41-30-19-18-27(21-28(30)33)36(42(2,39)40)23-31(37)35(22-25-14-8-4-9-15-25)29(20-24-12-6-3-7-13-24)32(38)34-26-16-10-5-11-17-26/h3-4,6-9,12-15,18-19,21,26,29H,5,10-11,16-17,20,22-23H2,1-2H3,(H,34,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 612.19 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100573283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).