4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid

C41H46N6O6 — CID 146612570

About 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid

4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid (PubChem CID 146612570) has the molecular formula C41H46N6O6 and a molecular weight of 718.86 g/mol. Its IUPAC name is 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid
• PubChem CID: 146612570
• Molecular Formula: C41H46N6O6
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.35
• IUPAC Name: 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid
• SMILES: CCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(C)CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1CC(=O)Nc1ccccn1
• InChI: InChI=1S/C41H46N6O6/c1-4-28-16-17-34(23-33(28)24-36(48)45-35-11-7-8-20-43-35)44-37(49)27-47(26-32-10-6-5-9-31(32)25-42-3)40(53)41(2)18-21-46(22-19-41)38(50)29-12-14-30(15-13-29)39(51)52/h5-17,20,23,42H,4,18-19,21-22,24-27H2,1-3H3,(H,44,49)(H,51,52)(H,43,45,48)
• InChIKey: IPWHCOLKMBRIDA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 161.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid?

The IUPAC name of 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid (CID 146612570) is 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid.

What is the SMILES notation for 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid?

The canonical SMILES for 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid is CCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(C)CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1CC(=O)Nc1ccccn1.

What is the InChIKey of 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid?

The InChIKey is IPWHCOLKMBRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N6O6/c1-4-28-16-17-34(23-33(28)24-36(48)45-35-11-7-8-20-43-35)44-37(49)27-47(26-32-10-6-5-9-31(32)25-42-3)40(53)41(2)18-21-46(22-19-41)38(50)29-12-14-30(15-13-29)39(51)52/h5-17,20,23,42H,4,18-19,21-22,24-27H2,1-3H3,(H,44,49)(H,51,52)(H,43,45,48).

What are the key properties of 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid?

4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid has a molecular weight of 718.86 g/mol, XLogP of 5.15, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-[[2-(methylaminomethyl)phenyl]methyl]carbamoyl]-4-methylpiperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 146612570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).