(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide

C21H31N3O4 — CID 51071501

IUPAC(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCNC(=O)[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)14-18(25)24-13-5-6-17(24)20(27)23-12-11-22-19(26)15-7-9-16(28-4)10-8-15/h7-10,17H,5-6,11-14H2,1-4H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyNADLRJZMMUSODG-KRWDZBQOSA-N
MW389.50 g/mol
LogP1.97
Rot. Bonds7

About (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide

(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 51071501) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
PubChem CID51071501
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCNC(=O)[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)14-18(25)24-13-5-6-17(24)20(27)23-12-11-22-19(26)15-7-9-16(28-4)10-8-15/h7-10,17H,5-6,11-14H2,1-4H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyNADLRJZMMUSODG-KRWDZBQOSA-N
XLogP1.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.97
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

(2R)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105660
(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 51071507
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
1-(3,3-dimethylbutanoyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119506295
1-[4-[(4-methoxybenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50829987
(2S)-N-(4-benzamidocyclohexyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 51071442
(2R)-N-(2-benzamidoethyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 24720617
(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 51071427
methyl (2S)-1-[2-[[(2S)-1-[2-[(4-methoxybenzoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 102457961
(2R)-N-(3-benzamidopropyl)-1-(2,4-dimethoxybenzoyl)pyrrolidine-2-carboxamide
CID 42878811
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
1-(cyclopropanecarbonyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 55880213

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (CID 51071501) is (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is COc1ccc(C(=O)NCCNC(=O)[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1.
What is the InChIKey of (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NADLRJZMMUSODG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-21(2,3)14-18(25)24-13-5-6-17(24)20(27)23-12-11-22-19(26)15-7-9-16(28-4)10-8-15/h7-10,17H,5-6,11-14H2,1-4H3,(H,22,26)(H,23,27)/t17-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51071501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).