N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C26H29N3O5 — CID 87325638

IUPACN-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CCC(C(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)C(=O)NOCC2CC2)N1
InChIInChI=1S/C26H29N3O5/c30-23-14-13-21(27-23)26(33)29(16-19-9-5-2-6-10-19)22(15-18-7-3-1-4-8-18)24(31)25(32)28-34-17-20-11-12-20/h1-10,20-22H,11-17H2,(H,27,30)(H,28,32)
InChIKeyXSRSNAIXBDSQJI-UHFFFAOYSA-N
MW463.53 g/mol
LogP1.93
Rot. Bonds11

About N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 87325638) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID87325638
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC NameN-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CCC(C(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)C(=O)NOCC2CC2)N1
InChIInChI=1S/C26H29N3O5/c30-23-14-13-21(27-23)26(33)29(16-19-9-5-2-6-10-19)22(15-18-7-3-1-4-8-18)24(31)25(32)28-34-17-20-11-12-20/h1-10,20-22H,11-17H2,(H,27,30)(H,28,32)
InChIKeyXSRSNAIXBDSQJI-UHFFFAOYSA-N
XLogP1.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 66644916
(2R)-N-(2-aminoethyl)-N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 104859504
(2R)-5-oxo-N-phenylmethoxypyrrolidine-2-carboxamide
CID 103648882
5-oxo-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 3051644
N-benzyl-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 110695502
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 2388907
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 57351422
(5S)-5-[4-[[benzyl(methyl)amino]methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 95174347
5-oxo-N-[1-oxo-3-phenyl-1-(pyrrolidine-2-carbonylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 69292399
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
(2S)-N-[[(2S)-1-[(2S)-2-hydroxy-3-phenylpropanoyl]pyrrolidin-2-yl]methyl]-N-methyl-5-oxopyrrolidine-2-carboxamide
CID 167976729

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 87325638) is N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is O=C1CCC(C(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)C(=O)NOCC2CC2)N1.
What is the InChIKey of N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is XSRSNAIXBDSQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c30-23-14-13-21(27-23)26(33)29(16-19-9-5-2-6-10-19)22(15-18-7-3-1-4-8-18)24(31)25(32)28-34-17-20-11-12-20/h1-10,20-22H,11-17H2,(H,27,30)(H,28,32).
What are the key properties of N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 1.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-(cyclopropylmethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 87325638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).