(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide

C27H32N4O4 — CID 44578236

IUPAC(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESCN(C)c1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIInChI=1S/C27H32N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,18,21-22,24H,14-17H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1
InChIKeyRQJRDCFIIZZHMK-XNUWVNOVSA-N
MW476.58 g/mol
LogP1.70
Rot. Bonds11

About (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide

(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (PubChem CID 44578236) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
PubChem CID44578236
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESCN(C)c1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIInChI=1S/C27H32N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,18,21-22,24H,14-17H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1
InChIKeyRQJRDCFIIZZHMK-XNUWVNOVSA-N
XLogP1.70
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Phenylalaninamide
CID 445370
Phenylalanine derived inhibitor, 9
CID 23647698
Phenylalanine derived inhibitor, 11
CID 23647702
(3R,3aR,6aR)-2-[(E)-3-[4-(methylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 155803080
(3R,3aR,6aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 155803084
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide
CID 11525733
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2462605
2-phenyl-N-[4-(1-pyrrolidinylcarbonyl)phenyl]butanamide
CID 2971289
N-methyl-N-[1-(4-methylphenyl)-2-oxo-2-{[4-(propan-2-yl)phenyl]amino}ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 4284926
1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-p-tolylamino-1H-pyridin-2-one
CID 44269895
(3aR,6aS)-N-[(1S)-1-(4-Benzoyl-6-oxo-hexahydro-pyrrolo[3,2-b]pyrrole-1-carbonyl)-3-methyl-butyl]-4-dimethylamino-benzamide
CID 46878211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (CID 44578236) is (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is CN(C)c1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is RQJRDCFIIZZHMK-XNUWVNOVSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,18,21-22,24H,14-17H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 476.58 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 44578236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).