1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide

C25H28Cl3N3O3 — CID 44536095

IUPAC1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)CCC1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl3N3O3/c1-2-3-4-21(24(33)29-14-13-16-5-7-17(26)8-6-16)31-22(11-12-23(31)32)25(34)30-18-9-10-19(27)20(28)15-18/h5-10,15,21-22H,2-4,11-14H2,1H3,(H,29,33)(H,30,34)/t21-,22?/m0/s1
InChIKeyXMPBYTVCTMGSLH-HMTLIYDFSA-N
MW524.88 g/mol
LogP5.49
Rot. Bonds10

About 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide

1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 44536095) has the molecular formula C25H28Cl3N3O3 and a molecular weight of 524.88 g/mol. Its IUPAC name is 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID44536095
Molecular FormulaC25H28Cl3N3O3
Molecular Weight524.88 g/mol
Exact Mass523.12
IUPAC Name1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)CCC1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl3N3O3/c1-2-3-4-21(24(33)29-14-13-16-5-7-17(26)8-6-16)31-22(11-12-23(31)32)25(34)30-18-9-10-19(27)20(28)15-18/h5-10,15,21-22H,2-4,11-14H2,1H3,(H,29,33)(H,30,34)/t21-,22?/m0/s1
InChIKeyXMPBYTVCTMGSLH-HMTLIYDFSA-N
XLogP5.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 44536095) is 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide is CCCC[C@@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)CCC1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is XMPBYTVCTMGSLH-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H28Cl3N3O3/c1-2-3-4-21(24(33)29-14-13-16-5-7-17(26)8-6-16)31-22(11-12-23(31)32)25(34)30-18-9-10-19(27)20(28)15-18/h5-10,15,21-22H,2-4,11-14H2,1H3,(H,29,33)(H,30,34)/t21-,22?/m0/s1.
What are the key properties of 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide?
1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 524.88 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 44536095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).