N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

C36H41N5O3S — CID 143955859

About N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (PubChem CID 143955859) has the molecular formula C36H41N5O3S and a molecular weight of 623.82 g/mol. Its IUPAC name is N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
• PubChem CID: 143955859
• Molecular Formula: C36H41N5O3S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.29
• IUPAC Name: N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C)cc3)[C@H]2c2c[nH]c3cc(C)ccc23)CC1
• InChI: InChI=1S/C36H41N5O3S/c1-5-37-35(44)40-18-16-39(17-19-40)34(43)36(45-28-13-8-25(3)9-14-28)21-32(42)41(23-27-11-6-24(2)7-12-27)33(36)30-22-38-31-20-26(4)10-15-29(30)31/h6-15,20,22,33,38H,5,16-19,21,23H2,1-4H3,(H,37,44)/t33-,36-/m0/s1
• InChIKey: YJXNTPHAGRIPNZ-JUKUECOXSA-N
• XLogP: 5.97
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?

The IUPAC name of N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (CID 143955859) is N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.

What is the SMILES notation for N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?

The canonical SMILES for N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C)cc3)[C@H]2c2c[nH]c3cc(C)ccc23)CC1.

What is the InChIKey of N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?

The InChIKey is YJXNTPHAGRIPNZ-JUKUECOXSA-N. The full InChI is InChI=1S/C36H41N5O3S/c1-5-37-35(44)40-18-16-39(17-19-40)34(43)36(45-28-13-8-25(3)9-14-28)21-32(42)41(23-27-11-6-24(2)7-12-27)33(36)30-22-38-31-20-26(4)10-15-29(30)31/h6-15,20,22,33,38H,5,16-19,21,23H2,1-4H3,(H,37,44)/t33-,36-/m0/s1.

What are the key properties of N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?

N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 623.82 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[(2S,3S)-2-(6-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 143955859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).