N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide

C36H44N6O3 — CID 11758414

About N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide (PubChem CID 11758414) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide
• PubChem CID: 11758414
• Molecular Formula: C36H44N6O3
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.35
• IUPAC Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide
• SMILES: CNC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(c2ccccc2C)CC1)[C@@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C36H44N6O3/c1-23-10-6-7-11-27(23)26-16-18-42(19-17-26)36(45)40-33(24(2)30-21-38-31-13-9-8-12-28(30)31)35(44)39-32-20-25(22-41(4)5)14-15-29(32)34(43)37-3/h6-15,20-21,24,26,33,38H,16-19,22H2,1-5H3,(H,37,43)(H,39,44)(H,40,45)/t24-,33+/m0/s1
• InChIKey: MHBBVXSIJJBEND-CAQRMWTPSA-N
• XLogP: 5.60
• TPSA: 109.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide (CID 11758414) is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide is CNC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(c2ccccc2C)CC1)[C@@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide?

The InChIKey is MHBBVXSIJJBEND-CAQRMWTPSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-23-10-6-7-11-27(23)26-16-18-42(19-17-26)36(45)40-33(24(2)30-21-38-31-13-9-8-12-28(30)31)35(44)39-32-20-25(22-41(4)5)14-15-29(32)34(43)37-3/h6-15,20-21,24,26,33,38H,16-19,22H2,1-5H3,(H,37,43)(H,39,44)(H,40,45)/t24-,33+/m0/s1.

What are the key properties of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide?

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide has a molecular weight of 608.79 g/mol, XLogP of 5.60, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 11758414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).