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

C34H48N4O3 — CID 44528691

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

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide (PubChem CID 44528691) has the molecular formula C34H48N4O3 and a molecular weight of 560.78 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide
• PubChem CID: 44528691
• Molecular Formula: C34H48N4O3
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.37
• IUPAC Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide
• SMILES: CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc21
• InChI: InChI=1S/C34H48N4O3/c1-6-37-19-16-27-29(37)21-26(22-30(27)38-18-11-15-32(38)40)33(41)36-28(20-25-13-8-7-9-14-25)31(39)23-35-34(4,5)17-10-12-24(2)3/h7-9,13-14,16,19,21-22,24,28,31,35,39H,6,10-12,15,17-18,20,23H2,1-5H3,(H,36,41)/t28-,31+/m0/s1
• InChIKey: FIINGJIAHDQYKF-QCENPCRXSA-N
• XLogP: 5.68
• TPSA: 86.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	5.68
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]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide?

The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide (CID 44528691) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide is CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc21.

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

The InChIKey is FIINGJIAHDQYKF-QCENPCRXSA-N. The full InChI is InChI=1S/C34H48N4O3/c1-6-37-19-16-27-29(37)21-26(22-30(27)38-18-11-15-32(38)40)33(41)36-28(20-25-13-8-7-9-14-25)31(39)23-35-34(4,5)17-10-12-24(2)3/h7-9,13-14,16,19,21-22,24,28,31,35,39H,6,10-12,15,17-18,20,23H2,1-5H3,(H,36,41)/t28-,31+/m0/s1.

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

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide has a molecular weight of 560.78 g/mol, XLogP of 5.68, 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]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide is sourced from PubChem (CID 44528691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).