(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide

C35H38BrClN4O3S — CID 59249902

About (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide

(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 59249902) has the molecular formula C35H38BrClN4O3S and a molecular weight of 710.14 g/mol. Its IUPAC name is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 59249902
• Molecular Formula: C35H38BrClN4O3S
• Molecular Weight: 710.14 g/mol
• Exact Mass: 708.15
• IUPAC Name: (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1C
• InChI: InChI=1S/C35H38BrClN4O3S/c1-23-4-10-28(18-24(23)2)45-35(34(43)38-12-3-13-40-14-16-44-17-15-40)20-32(42)41(22-25-5-7-26(36)8-6-25)33(35)30-21-39-31-19-27(37)9-11-29(30)31/h4-11,18-19,21,33,39H,3,12-17,20,22H2,1-2H3,(H,38,43)/t33-,35-/m0/s1
• InChIKey: WUTXSDJIHTVFRA-LRHLLKFHSA-N
• XLogP: 7.04
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.14
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 59249902) is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1C.

What is the InChIKey of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is WUTXSDJIHTVFRA-LRHLLKFHSA-N. The full InChI is InChI=1S/C35H38BrClN4O3S/c1-23-4-10-28(18-24(23)2)45-35(34(43)38-12-3-13-40-14-16-44-17-15-40)20-32(42)41(22-25-5-7-26(36)8-6-25)33(35)30-21-39-31-19-27(37)9-11-29(30)31/h4-11,18-19,21,33,39H,3,12-17,20,22H2,1-2H3,(H,38,43)/t33-,35-/m0/s1.

What are the key properties of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?

(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 710.14 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 59249902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).