(2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid

C28H35FN2O3 — CID 59031338

IUPAC(2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
SMILESC/C(=C\c1c(C)c(C)c(-c2ccc(NC3CCCC3)cc2F)c(C)c1C)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C28H35FN2O3/c1-15(27(32)30-20(6)28(33)34)13-24-16(2)18(4)26(19(5)17(24)3)23-12-11-22(14-25(23)29)31-21-9-7-8-10-21/h11-14,20-21,31H,7-10H2,1-6H3,(H,30,32)(H,33,34)/b15-13+/t20-/m1/s1
InChIKeyGVXGGCGXHWPCAS-UPTIQUDWSA-N
MW466.60 g/mol
LogP6.07
Rot. Bonds7

About (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid

(2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid (PubChem CID 59031338) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
PubChem CID59031338
Molecular FormulaC28H35FN2O3
Molecular Weight466.60 g/mol
Exact Mass466.26
IUPAC Name(2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
SMILESC/C(=C\c1c(C)c(C)c(-c2ccc(NC3CCCC3)cc2F)c(C)c1C)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C28H35FN2O3/c1-15(27(32)30-20(6)28(33)34)13-24-16(2)18(4)26(19(5)17(24)3)23-12-11-22(14-25(23)29)31-21-9-7-8-10-21/h11-14,20-21,31H,7-10H2,1-6H3,(H,30,32)(H,33,34)/b15-13+/t20-/m1/s1
InChIKeyGVXGGCGXHWPCAS-UPTIQUDWSA-N
XLogP6.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031138
3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide
CID 91018713
(E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide
CID 59031549
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
N-cyclopentyl-4-ethyl-3-fluoroaniline
CID 118342641
N-(3,4-difluorophenyl)-4-methylcycloheptan-1-amine
CID 65081163
(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid
CID 90769494
1-[4-(cyclohexylamino)-2-methylphenyl]ethanone
CID 20716281
5-(cyclohexylamino)-2-methylbenzoic acid
CID 82932718
N-cyclohexyl-4-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3-methylphenyl]aniline;molecular hydrogen
CID 142154397
4-chloro-N-cyclopentyl-3-fluoroaniline
CID 43721398
(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]methylidene]butanoic acid
CID 59031333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid (CID 59031338) is (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid is C/C(=C\c1c(C)c(C)c(-c2ccc(NC3CCCC3)cc2F)c(C)c1C)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
The InChIKey is GVXGGCGXHWPCAS-UPTIQUDWSA-N. The full InChI is InChI=1S/C28H35FN2O3/c1-15(27(32)30-20(6)28(33)34)13-24-16(2)18(4)26(19(5)17(24)3)23-12-11-22(14-25(23)29)31-21-9-7-8-10-21/h11-14,20-21,31H,7-10H2,1-6H3,(H,30,32)(H,33,34)/b15-13+/t20-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid has a molecular weight of 466.60 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 59031338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).