(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid

C26H22N2O3 — CID 20707966

IUPAC(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid
SMILES[C-]#[N+]c1cccc(CC(C(=O)O)C(/C=C/c2ccccc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H22N2O3/c1-27-22-14-8-11-20(17-22)18-23(26(30)31)24(16-15-19-9-4-2-5-10-19)28-25(29)21-12-6-3-7-13-21/h2-17,23-24H,18H2,(H,28,29)(H,30,31)/b16-15+
InChIKeyKCTHHEYQMINZSU-FOCLMDBBSA-N
MW410.47 g/mol
LogP4.99
Rot. Bonds8

About (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid

(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid (PubChem CID 20707966) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid
PubChem CID20707966
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid
SMILES[C-]#[N+]c1cccc(CC(C(=O)O)C(/C=C/c2ccccc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H22N2O3/c1-27-22-14-8-11-20(17-22)18-23(26(30)31)24(16-15-19-9-4-2-5-10-19)28-25(29)21-12-6-3-7-13-21/h2-17,23-24H,18H2,(H,28,29)(H,30,31)/b16-15+
InChIKeyKCTHHEYQMINZSU-FOCLMDBBSA-N
XLogP4.99
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid
CID 10813829
methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10651783
methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
CID 102096506
methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
CID 102096511
N-[(E)-4-[(3-carbamimidoylphenyl)methyl]-5-methoxy-1-phenylpent-1-en-3-yl]-4-phenylbenzamide
CID 20708219
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid
CID 10577281
2-(methylamino)-3-[3-[(Z)-2-phenylethenyl]phenyl]propanoic acid
CID 143394001
(2R)-2-(dibenzylamino)-3-(3-isocyanophenyl)propan-1-ol
CID 59468227
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-benzamido-4-oxobutanoic acid
CID 19361902

Frequently Asked Questions

What is the IUPAC name of (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid?
The IUPAC name of (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid (CID 20707966) is (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid?
The canonical SMILES for (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid is [C-]#[N+]c1cccc(CC(C(=O)O)C(/C=C/c2ccccc2)NC(=O)c2ccccc2)c1.
What is the InChIKey of (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid?
The InChIKey is KCTHHEYQMINZSU-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-27-22-14-8-11-20(17-22)18-23(26(30)31)24(16-15-19-9-4-2-5-10-19)28-25(29)21-12-6-3-7-13-21/h2-17,23-24H,18H2,(H,28,29)(H,30,31)/b16-15+.
What are the key properties of (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid?
(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid is sourced from PubChem (CID 20707966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).