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

C25H26BrN3O4 — CID 154732787

IUPAC(2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C25H26BrN3O4/c26-20-8-4-7-18(13-20)9-10-23(31)29-22(14-17-5-2-1-3-6-17)25(33)28-21(16-30)15-19-11-12-27-24(19)32/h1-10,13,16,19,21-22H,11-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/b10-9+/t19-,21-,22-/m0/s1
InChIKeyIDHUSOHEXWRKIE-LPCYXGDASA-N
MW512.40 g/mol
LogP2.40
Rot. Bonds10

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

(2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (PubChem CID 154732787) has the molecular formula C25H26BrN3O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
PubChem CID154732787
Molecular FormulaC25H26BrN3O4
Molecular Weight512.40 g/mol
Exact Mass511.11
IUPAC Name(2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C25H26BrN3O4/c26-20-8-4-7-18(13-20)9-10-23(31)29-22(14-17-5-2-1-3-6-17)25(33)28-21(16-30)15-19-11-12-27-24(19)32/h1-10,13,16,19,21-22H,11-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/b10-9+/t19-,21-,22-/m0/s1
InChIKeyIDHUSOHEXWRKIE-LPCYXGDASA-N
XLogP2.40
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 52.40
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'}

Analyze (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cinnamoyl(E)-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 146672919
cinnamoyl(E)-Nle-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 157049310
acs.jmedchem.1c00409_ST.226
CID 162533705
cinnamoyl(E)-Phe-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 44578264
(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
(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3-bromophenyl)methyl]pyrrolidine-2-carboxamide
CID 90663112
N-[(2S)-3-(3-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide
CID 122194568
(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 127040176
(2S)-1-[(4-bromophenyl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 156010029
(3S,6Z,8Z)-6-(4-bromophenyl)-9-phenyl-3-propan-2-yl-1,4,11-triazacyclotricosa-6,8-diene-2,5,12-trione
CID 172469860
(2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 46171537
(2S,5S,8S,14S,E)-5-Benzyl-8-(4-bromobenzyl)-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadec-17-ene-14-carboxamide
CID 56593351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (CID 154732787) is (2S)-2-[[(E)-3-(3-bromophenyl)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-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is IDHUSOHEXWRKIE-LPCYXGDASA-N. The full InChI is InChI=1S/C25H26BrN3O4/c26-20-8-4-7-18(13-20)9-10-23(31)29-22(14-17-5-2-1-3-6-17)25(33)28-21(16-30)15-19-11-12-27-24(19)32/h1-10,13,16,19,21-22H,11-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/b10-9+/t19-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
(2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 512.40 g/mol, XLogP of 2.40, 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-(3-bromophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 154732787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).