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

C33H40ClN3O5S — CID 100578004

IUPAC(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C33H40ClN3O5S/c1-24-12-10-11-15-26(24)22-36(32(38)23-37(43(3,40)41)28-18-19-31(42-2)29(34)21-28)30(20-25-13-6-4-7-14-25)33(39)35-27-16-8-5-9-17-27/h4,6-7,10-15,18-19,21,27,30H,5,8-9,16-17,20,22-23H2,1-3H3,(H,35,39)/t30-/m0/s1
InChIKeyFKPNPAUMNZPCHA-PMERELPUSA-N
MW626.22 g/mol
LogP5.51
Rot. Bonds12

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

(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100578004) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100578004
Molecular FormulaC33H40ClN3O5S
Molecular Weight626.22 g/mol
Exact Mass625.24
IUPAC Name(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C33H40ClN3O5S/c1-24-12-10-11-15-26(24)22-36(32(38)23-37(43(3,40)41)28-18-19-31(42-2)29(34)21-28)30(20-25-13-6-4-7-14-25)33(39)35-27-16-8-5-9-17-27/h4,6-7,10-15,18-19,21,27,30H,5,8-9,16-17,20,22-23H2,1-3H3,(H,35,39)/t30-/m0/s1
InChIKeyFKPNPAUMNZPCHA-PMERELPUSA-N
XLogP5.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 55.51
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-cyclohexyl-3-phenylpropanamide
CID 100573283
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125095469
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125075973
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252937
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263804
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591210
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125082364
(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524810
N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176085
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133176013
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095139
(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100578004) is (2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is FKPNPAUMNZPCHA-PMERELPUSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-24-12-10-11-15-26(24)22-36(32(38)23-37(43(3,40)41)28-18-19-31(42-2)29(34)21-28)30(20-25-13-6-4-7-14-25)33(39)35-27-16-8-5-9-17-27/h4,6-7,10-15,18-19,21,27,30H,5,8-9,16-17,20,22-23H2,1-3H3,(H,35,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 626.22 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100578004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).