(2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C26H28FN3O4 — CID 134131096

IUPAC(2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESO=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H28FN3O4/c27-21-11-8-19(9-12-21)15-23(30-24(32)13-10-18-5-2-1-3-6-18)26(34)29-22(17-31)16-20-7-4-14-28-25(20)33/h1-3,5-6,8-13,17,20,22-23H,4,7,14-16H2,(H,28,33)(H,29,34)(H,30,32)/b13-10+/t20-,22-,23-/m0/s1
InChIKeyXDDVKHPCJLZGSC-XBBUHQEBSA-N
MW465.53 g/mol
LogP2.17
Rot. Bonds10

About (2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 134131096) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID134131096
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Name(2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESO=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H28FN3O4/c27-21-11-8-19(9-12-21)15-23(30-24(32)13-10-18-5-2-1-3-6-18)26(34)29-22(17-31)16-20-7-4-14-28-25(20)33/h1-3,5-6,8-13,17,20,22-23H,4,7,14-16H2,(H,28,33)(H,29,34)(H,30,32)/b13-10+/t20-,22-,23-/m0/s1
InChIKeyXDDVKHPCJLZGSC-XBBUHQEBSA-N
XLogP2.17
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.17
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)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 134131096) is (2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is XDDVKHPCJLZGSC-XBBUHQEBSA-N. The full InChI is InChI=1S/C26H28FN3O4/c27-21-11-8-19(9-12-21)15-23(30-24(32)13-10-18-5-2-1-3-6-18)26(34)29-22(17-31)16-20-7-4-14-28-25(20)33/h1-3,5-6,8-13,17,20,22-23H,4,7,14-16H2,(H,28,33)(H,29,34)(H,30,32)/b13-10+/t20-,22-,23-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 465.53 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 134131096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).