(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide

C21H31N3O3 — CID 92729966

IUPAC(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-5-6-13-22-18(25)17-8-7-14-24(17)19(26)15-9-11-16(12-10-15)23-20(27)21(2,3)4/h9-12,17H,5-8,13-14H2,1-4H3,(H,22,25)(H,23,27)/t17-/m0/s1
InChIKeyGLJZENJZZIWSQV-KRWDZBQOSA-N
MW373.50 g/mol
LogP3.19
Rot. Bonds6

About (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide

(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 92729966) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide
PubChem CID92729966
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-5-6-13-22-18(25)17-8-7-14-24(17)19(26)15-9-11-16(12-10-15)23-20(27)21(2,3)4/h9-12,17H,5-8,13-14H2,1-4H3,(H,22,25)(H,23,27)/t17-/m0/s1
InChIKeyGLJZENJZZIWSQV-KRWDZBQOSA-N
XLogP3.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.19
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

(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
CID 92729968
(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
N-butyl-1-[4-(methanesulfonamido)benzoyl]pyrrolidine-2-carboxamide
CID 50831051
N-butyl-1-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50831007
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46388282
1-[4-(2,2-dimethylpropanoylamino)benzoyl]-N-propylpiperidine-4-carboxamide
CID 20973017
N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830822
(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729848
1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide (CID 92729966) is (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is GLJZENJZZIWSQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-5-6-13-22-18(25)17-8-7-14-24(17)19(26)15-9-11-16(12-10-15)23-20(27)21(2,3)4/h9-12,17H,5-8,13-14H2,1-4H3,(H,22,25)(H,23,27)/t17-/m0/s1.
What are the key properties of (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide?
(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92729966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).