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

C34H35Cl2FN4O3S — CID 59249734

IUPAC(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C34H35Cl2FN4O3S/c1-22-3-7-25(8-4-22)45-34(33(43)38-11-2-12-40-13-15-44-16-14-40)19-31(42)41(21-23-5-10-28(36)29(37)17-23)32(34)27-20-39-30-18-24(35)6-9-26(27)30/h3-10,17-18,20,32,39H,2,11-16,19,21H2,1H3,(H,38,43)/t32-,34-/m0/s1
InChIKeyANKNHYGRCCTWMI-TWJUONSBSA-N
MW669.65 g/mol
LogP6.77
Rot. Bonds10

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

(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 59249734) has the molecular formula C34H35Cl2FN4O3S and a molecular weight of 669.65 g/mol. Its IUPAC name is (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID59249734
Molecular FormulaC34H35Cl2FN4O3S
Molecular Weight669.65 g/mol
Exact Mass668.18
IUPAC Name(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C34H35Cl2FN4O3S/c1-22-3-7-25(8-4-22)45-34(33(43)38-11-2-12-40-13-15-44-16-14-40)19-31(42)41(21-23-5-10-28(36)29(37)17-23)32(34)27-20-39-30-18-24(35)6-9-26(27)30/h3-10,17-18,20,32,39H,2,11-16,19,21H2,1H3,(H,38,43)/t32-,34-/m0/s1
InChIKeyANKNHYGRCCTWMI-TWJUONSBSA-N
XLogP6.77
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.65
LogP ≤ 56.77
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-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 59249734) is (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@@]2(C(=O)NCCCN3CCOCC3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ANKNHYGRCCTWMI-TWJUONSBSA-N. The full InChI is InChI=1S/C34H35Cl2FN4O3S/c1-22-3-7-25(8-4-22)45-34(33(43)38-11-2-12-40-13-15-44-16-14-40)19-31(42)41(21-23-5-10-28(36)29(37)17-23)32(34)27-20-39-30-18-24(35)6-9-26(27)30/h3-10,17-18,20,32,39H,2,11-16,19,21H2,1H3,(H,38,43)/t32-,34-/m0/s1.
What are the key properties of (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 669.65 g/mol, XLogP of 6.77, 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-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 59249734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).