4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide

C27H29N5O3 — CID 145446685

IUPAC4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(C#N)CCC2c2ccccc2)cc1C)C(N)=O
InChIInChI=1S/C27H29N5O3/c1-17-12-21(9-8-20(17)14-22(26(30)34)13-18(2)29)27(35)31-16-25(33)32-23(15-28)10-11-24(32)19-6-4-3-5-7-19/h3-9,12-13,23-24,29H,10-11,14,16H2,1-2H3,(H2,30,34)(H,31,35)/b22-13-,29-18+
InChIKeyXQYAKQKUVGRQPY-PDTULWBSSA-N
MW471.56 g/mol
LogP2.97
Rot. Bonds8

About 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide

4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide (PubChem CID 145446685) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide
PubChem CID145446685
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(C#N)CCC2c2ccccc2)cc1C)C(N)=O
InChIInChI=1S/C27H29N5O3/c1-17-12-21(9-8-20(17)14-22(26(30)34)13-18(2)29)27(35)31-16-25(33)32-23(15-28)10-11-24(32)19-6-4-3-5-7-19/h3-9,12-13,23-24,29H,10-11,14,16H2,1-2H3,(H2,30,34)(H,31,35)/b22-13-,29-18+
InChIKeyXQYAKQKUVGRQPY-PDTULWBSSA-N
XLogP2.97
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 145446651
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 134199919
2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid
CID 138716296
N-[2-[(2R,5S)-2-cyano-5-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 155132680
3,5-dimethyl-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264652
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide
CID 138494387
2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid
CID 138716019
2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517760
2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid
CID 138715950
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 138715915
N-[2-[(2S)-2-(3-fluorophenyl)-5-(2-methylbutan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 155132719
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 134199803

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide (CID 145446685) is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide is [H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(C#N)CCC2c2ccccc2)cc1C)C(N)=O.
What is the InChIKey of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide?
The InChIKey is XQYAKQKUVGRQPY-PDTULWBSSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-17-12-21(9-8-20(17)14-22(26(30)34)13-18(2)29)27(35)31-16-25(33)32-23(15-28)10-11-24(32)19-6-4-3-5-7-19/h3-9,12-13,23-24,29H,10-11,14,16H2,1-2H3,(H2,30,34)(H,31,35)/b22-13-,29-18+.
What are the key properties of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide?
4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide has a molecular weight of 471.56 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 145446685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).