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

C26H27F2N3O4 — CID 134130161

IUPAC(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide
SMILESO=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C26H27F2N3O4/c27-20-8-3-17(4-9-20)7-12-24(33)31-23(14-18-5-10-21(28)11-6-18)26(35)30-22(16-32)15-19-2-1-13-29-25(19)34/h3-12,16,19,22-23H,1-2,13-15H2,(H,29,34)(H,30,35)(H,31,33)/b12-7+/t19-,22-,23-/m0/s1
InChIKeyMKUVNPHACKCPCL-ZLHMBYMRSA-N
MW483.52 g/mol
LogP2.31
Rot. Bonds10

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

(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide (PubChem CID 134130161) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide
PubChem CID134130161
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide
SMILESO=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C26H27F2N3O4/c27-20-8-3-17(4-9-20)7-12-24(33)31-23(14-18-5-10-21(28)11-6-18)26(35)30-22(16-32)15-19-2-1-13-29-25(19)34/h3-12,16,19,22-23H,1-2,13-15H2,(H,29,34)(H,30,35)(H,31,33)/b12-7+/t19-,22-,23-/m0/s1
InChIKeyMKUVNPHACKCPCL-ZLHMBYMRSA-N
XLogP2.31
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.31
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)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide with MolForge

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Related Compounds

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CID 16203033
(4R,5R)-5-amino-1-(3-phenylpropyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204464
(4R,5R)-5-amino-1-[(2S)-2-phenylpropyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204465
acs.jmedchem.1c00409_ST.194
CID 134131203
cinnamoyl(E)-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 146672919
(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
CID 157049309
cinnamoyl(E)-Nle-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 157049310
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 18734983
(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 44611294
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CID 57889002

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide (CID 134130161) is (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide is O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide?
The InChIKey is MKUVNPHACKCPCL-ZLHMBYMRSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c27-20-8-3-17(4-9-20)7-12-24(33)31-23(14-18-5-10-21(28)11-6-18)26(35)30-22(16-32)15-19-2-1-13-29-25(19)34/h3-12,16,19,22-23H,1-2,13-15H2,(H,29,34)(H,30,35)(H,31,33)/b12-7+/t19-,22-,23-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide?
(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide has a molecular weight of 483.52 g/mol, XLogP of 2.31, 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)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]propanamide is sourced from PubChem (CID 134130161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).