(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C33H42N4O4S — CID 125068376

IUPAC(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H42N4O4S/c1-26-19-21-28(22-20-26)24-36(32(38)25-37(42(40,41)35(2)3)30-17-11-6-12-18-30)31(23-27-13-7-4-8-14-27)33(39)34-29-15-9-5-10-16-29/h4,6-8,11-14,17-22,29,31H,5,9-10,15-16,23-25H2,1-3H3,(H,34,39)/t31-/m1/s1
InChIKeyAISHWTPSGYWECQ-WJOKGBTCSA-N
MW590.79 g/mol
LogP4.70
Rot. Bonds12

About (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125068376) has the molecular formula C33H42N4O4S and a molecular weight of 590.79 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125068376
Molecular FormulaC33H42N4O4S
Molecular Weight590.79 g/mol
Exact Mass590.29
IUPAC Name(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H42N4O4S/c1-26-19-21-28(22-20-26)24-36(32(38)25-37(42(40,41)35(2)3)30-17-11-6-12-18-30)31(23-27-13-7-4-8-14-27)33(39)34-29-15-9-5-10-16-29/h4,6-8,11-14,17-22,29,31H,5,9-10,15-16,23-25H2,1-3H3,(H,34,39)/t31-/m1/s1
InChIKeyAISHWTPSGYWECQ-WJOKGBTCSA-N
XLogP4.70
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.79
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100588896
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249719
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252695
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586515
(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125070700
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589483
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100653562
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622466
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252339
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092197
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125081665
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083002

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125068376) is (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is AISHWTPSGYWECQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H42N4O4S/c1-26-19-21-28(22-20-26)24-36(32(38)25-37(42(40,41)35(2)3)30-17-11-6-12-18-30)31(23-27-13-7-4-8-14-27)33(39)34-29-15-9-5-10-16-29/h4,6-8,11-14,17-22,29,31H,5,9-10,15-16,23-25H2,1-3H3,(H,34,39)/t31-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 590.79 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125068376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).