1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one

C21H30N4O4 — CID 143290518

IUPAC1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1.NC(=O)C1CCCN1C(=O)C(CCc1ccccc1)NC=O
InChIInChI=1S/C16H21N3O3.C5H9NO/c17-15(21)14-7-4-10-19(14)16(22)13(18-11-20)9-8-12-5-2-1-3-6-12;1-4-2-3-5(7)6-4/h1-3,5-6,11,13-14H,4,7-10H2,(H2,17,21)(H,18,20);4H,2-3H2,1H3,(H,6,7)
InChIKeyPISIKMJUNDFUDC-UHFFFAOYSA-N
MW402.50 g/mol
LogP0.50
Rot. Bonds7

About 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one

1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one (PubChem CID 143290518) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one
PubChem CID143290518
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1.NC(=O)C1CCCN1C(=O)C(CCc1ccccc1)NC=O
InChIInChI=1S/C16H21N3O3.C5H9NO/c17-15(21)14-7-4-10-19(14)16(22)13(18-11-20)9-8-12-5-2-1-3-6-12;1-4-2-3-5(7)6-4/h1-3,5-6,11,13-14H,4,7-10H2,(H2,17,21)(H,18,20);4H,2-3H2,1H3,(H,6,7)
InChIKeyPISIKMJUNDFUDC-UHFFFAOYSA-N
XLogP0.50
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide
CID 22846126
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 167107214
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-phenylpropanoic acid
CID 70044514
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
CID 143235785
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244

Frequently Asked Questions

What is the IUPAC name of 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one?
The IUPAC name of 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one (CID 143290518) is 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one is CC1CCC(=O)N1.NC(=O)C1CCCN1C(=O)C(CCc1ccccc1)NC=O.
What is the InChIKey of 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one?
The InChIKey is PISIKMJUNDFUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.C5H9NO/c17-15(21)14-7-4-10-19(14)16(22)13(18-11-20)9-8-12-5-2-1-3-6-12;1-4-2-3-5(7)6-4/h1-3,5-6,11,13-14H,4,7-10H2,(H2,17,21)(H,18,20);4H,2-3H2,1H3,(H,6,7).
What are the key properties of 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one?
1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one has a molecular weight of 402.50 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-formamido-4-phenylbutanoyl)pyrrolidine-2-carboxamide;5-methylpyrrolidin-2-one is sourced from PubChem (CID 143290518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).