3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide

C34H40N4O4 — CID 69358382

About 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide

3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide (PubChem CID 69358382) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide
• PubChem CID: 69358382
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide
• SMILES: CCc1c[nH]c2c(N3CCCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(OC)c3)cc12
• InChI: InChI=1S/C34H40N4O4/c1-3-25-21-36-33-28(25)18-26(19-30(33)38-15-8-7-14-32(38)40)34(41)37-29(17-23-10-5-4-6-11-23)31(39)22-35-20-24-12-9-13-27(16-24)42-2/h4-6,9-13,16,18-19,21,29,31,35-36,39H,3,7-8,14-15,17,20,22H2,1-2H3,(H,37,41)/t29-,31-/m0/s1
• InChIKey: JFZSVGYNWLXEKB-SMCANUKXSA-N
• XLogP: 4.75
• TPSA: 106.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide?

The IUPAC name of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide (CID 69358382) is 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide.

What is the SMILES notation for 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide?

The canonical SMILES for 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide is CCc1c[nH]c2c(N3CCCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(OC)c3)cc12.

What is the InChIKey of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide?

The InChIKey is JFZSVGYNWLXEKB-SMCANUKXSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-3-25-21-36-33-28(25)18-26(19-30(33)38-15-8-7-14-32(38)40)34(41)37-29(17-23-10-5-4-6-11-23)31(39)22-35-20-24-12-9-13-27(16-24)42-2/h4-6,9-13,16,18-19,21,29,31,35-36,39H,3,7-8,14-15,17,20,22H2,1-2H3,(H,37,41)/t29-,31-/m0/s1.

What are the key properties of 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide?

3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 4.75, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide is sourced from PubChem (CID 69358382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).