3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide

C35H42N4O4 — CID 44527209

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide (PubChem CID 44527209) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
• PubChem CID: 44527209
• Molecular Formula: C35H42N4O4
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.32
• IUPAC Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
• SMILES: CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(OC)c3)cc12
• InChI: InChI=1S/C35H42N4O4/c1-5-24-21-36-33-28(24)18-25(19-30(33)39-16-10-15-32(39)41)34(42)38-29(17-23-11-7-6-8-12-23)31(40)22-37-35(2,3)26-13-9-14-27(20-26)43-4/h6-9,11-14,18-21,29,31,36-37,40H,5,10,15-17,22H2,1-4H3,(H,38,42)/t29-,31+/m0/s1
• InChIKey: NHTZOQCLJPHAOS-IGYGKHONSA-N
• XLogP: 5.09
• TPSA: 106.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide (CID 44527209) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide.

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

The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide is CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(OC)c3)cc12.

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

The InChIKey is NHTZOQCLJPHAOS-IGYGKHONSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-5-24-21-36-33-28(24)18-25(19-30(33)39-16-10-15-32(39)41)34(42)38-29(17-23-11-7-6-8-12-23)31(40)22-37-35(2,3)26-13-9-14-27(20-26)43-4/h6-9,11-14,18-21,29,31,36-37,40H,5,10,15-17,22H2,1-4H3,(H,38,42)/t29-,31+/m0/s1.

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

3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 5.09, 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,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide is sourced from PubChem (CID 44527209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).