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

C35H38BrClN4O3S — CID 59249763

IUPAC(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H38BrClN4O3S/c1-2-24-6-11-28(12-7-24)45-35(34(43)38-14-3-15-40-16-18-44-19-17-40)21-32(42)41(23-25-4-8-26(36)9-5-25)33(35)30-22-39-31-20-27(37)10-13-29(30)31/h4-13,20,22,33,39H,2-3,14-19,21,23H2,1H3,(H,38,43)/t33-,35-/m0/s1
InChIKeyXKKSGHOTTJDXER-LRHLLKFHSA-N
MW710.14 g/mol
LogP6.99
Rot. Bonds11

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

(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 59249763) 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-(4-ethylphenyl)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-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID59249763
Molecular FormulaC35H38BrClN4O3S
Molecular Weight710.14 g/mol
Exact Mass708.15
IUPAC Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H38BrClN4O3S/c1-2-24-6-11-28(12-7-24)45-35(34(43)38-14-3-15-40-16-18-44-19-17-40)21-32(42)41(23-25-4-8-26(36)9-5-25)33(35)30-22-39-31-20-27(37)10-13-29(30)31/h4-13,20,22,33,39H,2-3,14-19,21,23H2,1H3,(H,38,43)/t33-,35-/m0/s1
InChIKeyXKKSGHOTTJDXER-LRHLLKFHSA-N
XLogP6.99
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.14
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-ethylphenyl)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-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 59249763) is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-ethylphenyl)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-(4-ethylphenyl)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-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XKKSGHOTTJDXER-LRHLLKFHSA-N. The full InChI is InChI=1S/C35H38BrClN4O3S/c1-2-24-6-11-28(12-7-24)45-35(34(43)38-14-3-15-40-16-18-44-19-17-40)21-32(42)41(23-25-4-8-26(36)9-5-25)33(35)30-22-39-31-20-27(37)10-13-29(30)31/h4-13,20,22,33,39H,2-3,14-19,21,23H2,1H3,(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-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 710.14 g/mol, XLogP of 6.99, 11 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-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 59249763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).