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

C36H44N6O3 — CID 58723823

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

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (PubChem CID 58723823) 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-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• PubChem CID: 58723823
• Molecular Formula: C36H44N6O3
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.35
• IUPAC Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)Nc1cc(CN(C)C)ccc1C(=O)N(C)C
• InChI: InChI=1S/C36H44N6O3/c1-24(30-22-37-31-14-10-9-13-28(30)31)33(39-36(45)42-19-17-27(18-20-42)26-11-7-6-8-12-26)34(43)38-32-21-25(23-40(2)3)15-16-29(32)35(44)41(4)5/h6-16,21-22,24,27,33,37H,17-20,23H2,1-5H3,(H,38,43)(H,39,45)/t24-,33+/m0/s1
• InChIKey: OFYWXXWWXUUDNE-CAQRMWTPSA-N
• XLogP: 5.63
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• 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	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (CID 58723823) is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

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

The canonical SMILES for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)Nc1cc(CN(C)C)ccc1C(=O)N(C)C.

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

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

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

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide has a molecular weight of 608.79 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 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-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 58723823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).