1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide

C29H35N3O7 — CID 91509440

IUPAC1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NC(C(=O)N2CCCC2C(=O)NC2CC(=O)OC2OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C29H35N3O7/c1-18(2)25(31-26(34)20-11-13-21(37-3)14-12-20)28(36)32-15-7-10-23(32)27(35)30-22-16-24(33)39-29(22)38-17-19-8-5-4-6-9-19/h4-6,8-9,11-14,18,22-23,25,29H,7,10,15-17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyMTXGAPFYMLBQSX-UHFFFAOYSA-N
MW537.61 g/mol
LogP2.42
Rot. Bonds10

About 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide

1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 91509440) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide
PubChem CID91509440
Molecular FormulaC29H35N3O7
Molecular Weight537.61 g/mol
Exact Mass537.25
IUPAC Name1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NC(C(=O)N2CCCC2C(=O)NC2CC(=O)OC2OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C29H35N3O7/c1-18(2)25(31-26(34)20-11-13-21(37-3)14-12-20)28(36)32-15-7-10-23(32)27(35)30-22-16-24(33)39-29(22)38-17-19-8-5-4-6-9-19/h4-6,8-9,11-14,18,22-23,25,29H,7,10,15-17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyMTXGAPFYMLBQSX-UHFFFAOYSA-N
XLogP2.42
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-3-methyl-2-[(3-methylbenzene-4-ide-1-carbonyl)amino]butanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide;yttrium
CID 59696786
(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59730844
1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043793
(2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043883
(2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11409619
tert-butyl N-[1-oxo-1-[2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)carbamoyl]piperidin-1-yl]propan-2-yl]carbamate
CID 22977789
(2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11352802
(2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043952
(2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59696791
2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 91347442
benzyl 2-[[(2R,3S)-5-oxo-2-propan-2-yloxyoxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66870592
benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 157090738

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide (CID 91509440) is 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide is COc1ccc(C(=O)NC(C(=O)N2CCCC2C(=O)NC2CC(=O)OC2OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is MTXGAPFYMLBQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-18(2)25(31-26(34)20-11-13-21(37-3)14-12-20)28(36)32-15-7-10-23(32)27(35)30-22-16-24(33)39-29(22)38-17-19-8-5-4-6-9-19/h4-6,8-9,11-14,18,22-23,25,29H,7,10,15-17H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide?
1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91509440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).