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

C26H29N3O4 — CID 44578385

IUPAC(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-18-7-9-19(10-8-18)11-12-24(31)29-23(15-20-5-3-2-4-6-20)26(33)28-22(17-30)16-21-13-14-27-25(21)32/h2-12,17,21-23H,13-16H2,1H3,(H,27,32)(H,28,33)(H,29,31)/b12-11+/t21-,22-,23-/m0/s1
InChIKeyBRWZXIPPIFPNMR-OBDSOFCSSA-N
MW447.54 g/mol
LogP1.95
Rot. Bonds10

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

(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (PubChem CID 44578385) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-methylphenyl)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-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
PubChem CID44578385
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-18-7-9-19(10-8-18)11-12-24(31)29-23(15-20-5-3-2-4-6-20)26(33)28-22(17-30)16-21-13-14-27-25(21)32/h2-12,17,21-23H,13-16H2,1H3,(H,27,32)(H,28,33)(H,29,31)/b12-11+/t21-,22-,23-/m0/s1
InChIKeyBRWZXIPPIFPNMR-OBDSOFCSSA-N
XLogP1.95
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-methylphenyl)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-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (CID 44578385) is (2S)-2-[[(E)-3-(4-methylphenyl)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-methylphenyl)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-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is Cc1ccc(/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-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is BRWZXIPPIFPNMR-OBDSOFCSSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-18-7-9-19(10-8-18)11-12-24(31)29-23(15-20-5-3-2-4-6-20)26(33)28-22(17-30)16-21-13-14-27-25(21)32/h2-12,17,21-23H,13-16H2,1H3,(H,27,32)(H,28,33)(H,29,31)/b12-11+/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 447.54 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 44578385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).