(E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide

C25H27ClFN3O3 — CID 162661836

IUPAC(E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C25H27ClFN3O3/c26-20-8-6-18(23(27)14-20)7-9-24(32)30-21(12-17-4-2-1-3-5-17)15-29-22(16-31)13-19-10-11-28-25(19)33/h1-9,14,16,19,21-22,29H,10-13,15H2,(H,28,33)(H,30,32)/b9-7+/t19-,21+,22-/m0/s1
InChIKeyFQMLFXVPBWFNID-ZGTCCHGVSA-N
MW471.96 g/mol
LogP2.90
Rot. Bonds11

About (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide

(E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide (PubChem CID 162661836) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide
PubChem CID162661836
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Name(E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C25H27ClFN3O3/c26-20-8-6-18(23(27)14-20)7-9-24(32)30-21(12-17-4-2-1-3-5-17)15-29-22(16-31)13-19-10-11-28-25(19)33/h1-9,14,16,19,21-22,29H,10-13,15H2,(H,28,33)(H,30,32)/b9-7+/t19-,21+,22-/m0/s1
InChIKeyFQMLFXVPBWFNID-ZGTCCHGVSA-N
XLogP2.90
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 52.90
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

3Clpro-1
CID 44578386
(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
CID 155489967
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-(phenylmethyl)prolinamide
CID 49864914
N-[2-(4-chlorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 3429042
N-[2-(4-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 3612505
N-[2-(4-chlorophenyl)ethyl]-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 4573991
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)-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
(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-phenylpropanamide
CID 134131354
(2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 162651255
(2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
CID 162665474

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide (CID 162661836) is (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide is O=C[C@H](C[C@@H]1CCNC1=O)NC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide?
The InChIKey is FQMLFXVPBWFNID-ZGTCCHGVSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c26-20-8-6-18(23(27)14-20)7-9-24(32)30-21(12-17-4-2-1-3-5-17)15-29-22(16-31)13-19-10-11-28-25(19)33/h1-9,14,16,19,21-22,29H,10-13,15H2,(H,28,33)(H,30,32)/b9-7+/t19-,21+,22-/m0/s1.
What are the key properties of (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide?
(E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide has a molecular weight of 471.96 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 162661836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).