(3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C21H21Cl2N3O4 — CID 29134760

IUPAC(3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc(Cl)cc3Cl)CC2=O)c1
InChIInChI=1S/C21H21Cl2N3O4/c1-30-16-4-2-3-15(11-16)26-12-13(9-19(26)27)20(28)24-7-8-25-21(29)17-6-5-14(22)10-18(17)23/h2-6,10-11,13H,7-9,12H2,1H3,(H,24,28)(H,25,29)/t13-/m0/s1
InChIKeyYUGZVHKJOPEMET-ZDUSSCGKSA-N
MW450.32 g/mol
LogP2.90
Rot. Bonds7

About (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 29134760) has the molecular formula C21H21Cl2N3O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID29134760
Molecular FormulaC21H21Cl2N3O4
Molecular Weight450.32 g/mol
Exact Mass449.09
IUPAC Name(3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc(Cl)cc3Cl)CC2=O)c1
InChIInChI=1S/C21H21Cl2N3O4/c1-30-16-4-2-3-15(11-16)26-12-13(9-19(26)27)20(28)24-7-8-25-21(29)17-6-5-14(22)10-18(17)23/h2-6,10-11,13H,7-9,12H2,1H3,(H,24,28)(H,25,29)/t13-/m0/s1
InChIKeyYUGZVHKJOPEMET-ZDUSSCGKSA-N
XLogP2.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-N-[2-[(3-methoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42953112
(3R)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29127931
(3R)-1-(3-chlorophenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 29134608
N-[2-(cyclopropanecarbonylamino)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650892
(3R)-N-[2-(cyclopropanecarbonylamino)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29128274
N-[2-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-1-methylindole-3-carboxamide
CID 39349849
N-butyl-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46556786
N-[2-(2-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46558078
(3R)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388624
(3R)-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9375419
3-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium
CID 9375428
N-[2-[[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-1-methylindole-2-carboxamide
CID 42653320

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 29134760) is (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc(Cl)cc3Cl)CC2=O)c1.
What is the InChIKey of (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YUGZVHKJOPEMET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4/c1-30-16-4-2-3-15(11-16)26-12-13(9-19(26)27)20(28)24-7-8-25-21(29)17-6-5-14(22)10-18(17)23/h2-6,10-11,13H,7-9,12H2,1H3,(H,24,28)(H,25,29)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 450.32 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 29134760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).