(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C33H41N3O4S — CID 125099040

IUPAC(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C33H41N3O4S/c1-24-18-19-30(26(3)20-24)36(41(4,39)40)23-32(37)35(22-28-15-9-8-12-25(28)2)31(21-27-13-6-5-7-14-27)33(38)34-29-16-10-11-17-29/h5-9,12-15,18-20,29,31H,10-11,16-17,21-23H2,1-4H3,(H,34,38)/t31-/m1/s1
InChIKeyRKFMBCVXFWBCNL-WJOKGBTCSA-N
MW575.78 g/mol
LogP5.08
Rot. Bonds11

About (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125099040) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125099040
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C33H41N3O4S/c1-24-18-19-30(26(3)20-24)36(41(4,39)40)23-32(37)35(22-28-15-9-8-12-25(28)2)31(21-27-13-6-5-7-14-27)33(38)34-29-16-10-11-17-29/h5-9,12-15,18-20,29,31H,10-11,16-17,21-23H2,1-4H3,(H,34,38)/t31-/m1/s1
InChIKeyRKFMBCVXFWBCNL-WJOKGBTCSA-N
XLogP5.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100615913
(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125088184
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125070255
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100626438
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125070275
N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176052
(2S)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100545031
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132626807
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133176013
N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263852
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088183
N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176085

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125099040) is (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RKFMBCVXFWBCNL-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-24-18-19-30(26(3)20-24)36(41(4,39)40)23-32(37)35(22-28-15-9-8-12-25(28)2)31(21-27-13-6-5-7-14-27)33(38)34-29-16-10-11-17-29/h5-9,12-15,18-20,29,31H,10-11,16-17,21-23H2,1-4H3,(H,34,38)/t31-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 575.78 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125099040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).