(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C22H25N3O5 — CID 29128365

IUPAC(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1OC
InChIInChI=1S/C22H25N3O5/c1-29-18-9-8-15(12-19(18)30-2)21(27)23-10-11-24-22(28)16-13-20(26)25(14-16)17-6-4-3-5-7-17/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyCEYSTIXSIZCDEG-MRXNPFEDSA-N
MW411.46 g/mol
LogP1.60
Rot. Bonds8

About (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 29128365) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID29128365
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1OC
InChIInChI=1S/C22H25N3O5/c1-29-18-9-8-15(12-19(18)30-2)21(27)23-10-11-24-22(28)16-13-20(26)25(14-16)17-6-4-3-5-7-17/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyCEYSTIXSIZCDEG-MRXNPFEDSA-N
XLogP1.60
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.60
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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Related Compounds

(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29134857
1-(3-chlorophenyl)-N-[2-[(3-methoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42953112
(3S)-N-(2-acetamidoethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 94094414
(3R)-N-[2-(furan-3-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 94612242
(3R)-1-(3-chlorophenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 29134608
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4-dimethoxybenzamide
CID 32968765
N-[2-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-1H-indole-5-carboxamide
CID 29133184
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
1-(3,4-dimethoxyphenyl)-N-[2-(2-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 110614916
N-[2-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]pyridine-4-carboxamide
CID 29134927
(3R)-N-[2-[(2-bromobenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29135405

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 29128365) is (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is COc1ccc(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1OC.
What is the InChIKey of (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is CEYSTIXSIZCDEG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-29-18-9-8-15(12-19(18)30-2)21(27)23-10-11-24-22(28)16-13-20(26)25(14-16)17-6-4-3-5-7-17/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,27)(H,24,28)/t16-/m1/s1.
What are the key properties of (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 29128365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).