(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide

C23H27N3O3 — CID 92729968

IUPAC(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H27N3O3/c1-2-3-15-24-22(28)20-10-7-16-26(20)23(29)18-11-13-19(14-12-18)25-21(27)17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,2-3,7,10,15-16H2,1H3,(H,24,28)(H,25,27)/t20-/m0/s1
InChIKeyBJBDESHOZSYJFT-FQEVSTJZSA-N
MW393.49 g/mol
LogP3.46
Rot. Bonds7

About (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide

(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide (PubChem CID 92729968) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
PubChem CID92729968
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H27N3O3/c1-2-3-15-24-22(28)20-10-7-16-26(20)23(29)18-11-13-19(14-12-18)25-21(27)17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,2-3,7,10,15-16H2,1H3,(H,24,28)(H,25,27)/t20-/m0/s1
InChIKeyBJBDESHOZSYJFT-FQEVSTJZSA-N
XLogP3.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-1-[4-[(4-methylbenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729955
(2R)-N-butyl-1-[4-[(4-chlorobenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729977
(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729848
(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide
CID 92729966
N-butyl-1-[4-(methanesulfonamido)benzoyl]pyrrolidine-2-carboxamide
CID 50831051
1-[4-[(4-methoxybenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50829987
(2R)-1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729847
1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50829892
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
1-(4-benzamidobenzoyl)piperidine-2-carboxylic acid
CID 119175893
(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 39984741
(2S)-1-benzoyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 92668243

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide (CID 92729968) is (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide?
The InChIKey is BJBDESHOZSYJFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-3-15-24-22(28)20-10-7-16-26(20)23(29)18-11-13-19(14-12-18)25-21(27)17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,2-3,7,10,15-16H2,1H3,(H,24,28)(H,25,27)/t20-/m0/s1.
What are the key properties of (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide?
(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide is sourced from PubChem (CID 92729968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).