N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide

C35H50N4O3 — CID 44528531

About N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (PubChem CID 44528531) has the molecular formula C35H50N4O3 and a molecular weight of 574.81 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
• PubChem CID: 44528531
• Molecular Formula: C35H50N4O3
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.39
• IUPAC Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
• SMILES: CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc12
• InChI: InChI=1S/C35H50N4O3/c1-7-26-23-38(6)33-28(26)20-27(21-30(33)39-18-12-16-32(39)41)34(42)37-29(19-25-14-9-8-10-15-25)31(40)22-36-35(4,5)17-11-13-24(2)3/h8-10,14-15,20-21,23-24,29,31,36,40H,7,11-13,16-19,22H2,1-6H3,(H,37,42)/t29-,31+/m0/s1
• InChIKey: SYPKAYWCBCMIME-IGYGKHONSA-N
• XLogP: 5.76
• TPSA: 86.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?

The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (CID 44528531) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide is CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc12.

What is the InChIKey of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?

The InChIKey is SYPKAYWCBCMIME-IGYGKHONSA-N. The full InChI is InChI=1S/C35H50N4O3/c1-7-26-23-38(6)33-28(26)20-27(21-30(33)39-18-12-16-32(39)41)34(42)37-29(19-25-14-9-8-10-15-25)31(40)22-36-35(4,5)17-11-13-24(2)3/h8-10,14-15,20-21,23-24,29,31,36,40H,7,11-13,16-19,22H2,1-6H3,(H,37,42)/t29-,31+/m0/s1.

What are the key properties of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide has a molecular weight of 574.81 g/mol, XLogP of 5.76, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide is sourced from PubChem (CID 44528531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).