ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C20H23BrN2O4 — CID 6476902

IUPACethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C20H23BrN2O4/c1-2-27-19(25)9-7-17(13-15-10-11-22-20(15)26)23-18(24)8-6-14-4-3-5-16(21)12-14/h3-9,12,15,17H,2,10-11,13H2,1H3,(H,22,26)(H,23,24)/b8-6+,9-7+/t15-,17+/m0/s1
InChIKeyBHDJDVQPYHKLHE-AJCOFZJISA-N
MW435.32 g/mol
LogP2.59
Rot. Bonds8

About ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6476902) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6476902
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Nameethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C20H23BrN2O4/c1-2-27-19(25)9-7-17(13-15-10-11-22-20(15)26)23-18(24)8-6-14-4-3-5-16(21)12-14/h3-9,12,15,17H,2,10-11,13H2,1H3,(H,22,26)(H,23,24)/b8-6+,9-7+/t15-,17+/m0/s1
InChIKeyBHDJDVQPYHKLHE-AJCOFZJISA-N
XLogP2.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6476902) is ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is BHDJDVQPYHKLHE-AJCOFZJISA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-2-27-19(25)9-7-17(13-15-10-11-22-20(15)26)23-18(24)8-6-14-4-3-5-16(21)12-14/h3-9,12,15,17H,2,10-11,13H2,1H3,(H,22,26)(H,23,24)/b8-6+,9-7+/t15-,17+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 435.32 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6476902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).