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

C26H28FN3O4 — CID 72700618

IUPAC(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide
SMILESO=C[C@H](CC1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O4/c27-21-11-8-18(9-12-21)10-13-24(32)30-23(15-19-5-2-1-3-6-19)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
InChIKeyCREBUPLDOVFQLH-LPGAFXCFSA-N
MW465.53 g/mol
LogP2.17
Rot. Bonds10

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

(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide (PubChem CID 72700618) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide
PubChem CID72700618
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Name(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide
SMILESO=C[C@H](CC1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O4/c27-21-11-8-18(9-12-21)10-13-24(32)30-23(15-19-5-2-1-3-6-19)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
InChIKeyCREBUPLDOVFQLH-LPGAFXCFSA-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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Related Compounds

N-[3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]benzamide
CID 72700176
2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 75049992
(3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide
CID 127031378
(2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515897
ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
CID 155531554
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
(2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 71698743
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515914
(2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide
CID 162515913
benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate
CID 145401591
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1H-indazole-3-carboxamide
CID 145343816
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide
CID 145343717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide (CID 72700618) is (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide is O=C[C@H](CC1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide?
The InChIKey is CREBUPLDOVFQLH-LPGAFXCFSA-N. The full InChI is InChI=1S/C26H28FN3O4/c27-21-11-8-18(9-12-21)10-13-24(32)30-23(15-19-5-2-1-3-6-19)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)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide?
(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide 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)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 72700618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).