ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate

C25H29N3O5 — CID 17153507

IUPACethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
SMILESCCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)OCC)cc2)CC1=O
InChIInChI=1S/C25H29N3O5/c1-3-5-14-28-16-18(15-22(28)29)24(31)26-19-12-10-17(11-13-19)23(30)27-21-9-7-6-8-20(21)25(32)33-4-2/h6-13,18H,3-5,14-16H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyXCKMNFGFCASHSX-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.70
Rot. Bonds9

About ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate

ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate (PubChem CID 17153507) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
PubChem CID17153507
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
SMILESCCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)OCC)cc2)CC1=O
InChIInChI=1S/C25H29N3O5/c1-3-5-14-28-16-18(15-22(28)29)24(31)26-19-12-10-17(11-13-19)23(30)27-21-9-7-6-8-20(21)25(32)33-4-2/h6-13,18H,3-5,14-16H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyXCKMNFGFCASHSX-UHFFFAOYSA-N
XLogP3.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 17082543
methyl 4-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
CID 17153521
N-[4-[(4-benzamido-2,5-dimethoxyphenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153604
(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 41457449
N-[4-[(3-acetamidophenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153531
(3R)-N-(4-acetylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398255
1-butyl-N-[4-[(3-fluorophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153467
1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153630
N-[4-[(4-butan-2-ylphenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153451
N-[4-(butan-2-ylcarbamoyl)phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153541
1-butyl-N-[4-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153547
ethyl 1-[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]piperidine-4-carboxylate
CID 17153490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate (CID 17153507) is ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate is CCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)OCC)cc2)CC1=O.
What is the InChIKey of ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate?
The InChIKey is XCKMNFGFCASHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-5-14-28-16-18(15-22(28)29)24(31)26-19-12-10-17(11-13-19)23(30)27-21-9-7-6-8-20(21)25(32)33-4-2/h6-13,18H,3-5,14-16H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate?
ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate has a molecular weight of 451.52 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 17153507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).