(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide

C35H42N4O5S — CID 148509355

About (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide (PubChem CID 148509355) has the molecular formula C35H42N4O5S and a molecular weight of 630.81 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide
• PubChem CID: 148509355
• Molecular Formula: C35H42N4O5S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.29
• IUPAC Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide
• SMILES: Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(c2)NCC3=O)cc1
• InChI: InChI=1S/C35H42N4O5S/c1-22-4-14-29(45(43,44)39(2)3)19-31(22)25-9-5-23(6-10-25)16-27(17-33(40)26-11-7-24(20-36)8-12-26)35(42)38-28-13-15-30-32(18-28)37-21-34(30)41/h4-6,9-10,13-15,18-19,24,26-27,37H,7-8,11-12,16-17,20-21,36H2,1-3H3,(H,38,42)/t24?,26?,27-/m1/s1
• InChIKey: MMEOCQGQSQGWPD-CQSBDTAJSA-N
• XLogP: 5.04
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide?

The IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide (CID 148509355) is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide.

What is the SMILES notation for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide?

The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide is Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(c2)NCC3=O)cc1.

What is the InChIKey of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide?

The InChIKey is MMEOCQGQSQGWPD-CQSBDTAJSA-N. The full InChI is InChI=1S/C35H42N4O5S/c1-22-4-14-29(45(43,44)39(2)3)19-31(22)25-9-5-23(6-10-25)16-27(17-33(40)26-11-7-24(20-36)8-12-26)35(42)38-28-13-15-30-32(18-28)37-21-34(30)41/h4-6,9-10,13-15,18-19,24,26-27,37H,7-8,11-12,16-17,20-21,36H2,1-3H3,(H,38,42)/t24?,26?,27-/m1/s1.

What are the key properties of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide?

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide has a molecular weight of 630.81 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide is sourced from PubChem (CID 148509355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).