(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid

C30H24N2O3 — CID 10813829

IUPAC(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid
SMILESN#Cc1cccc(C[C@@H](C(=O)O)[C@@H](/C=C/c2ccccc2)NC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C30H24N2O3/c31-20-23-11-6-10-22(18-23)19-27(30(34)35)28(17-16-21-8-2-1-3-9-21)32-29(33)26-15-7-13-24-12-4-5-14-25(24)26/h1-18,27-28H,19H2,(H,32,33)(H,34,35)/b17-16+/t27-,28-/m1/s1
InChIKeyMNNMBZGATPHETG-NIUPJQPJSA-N
MW460.53 g/mol
LogP5.47
Rot. Bonds8

About (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid

(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid (PubChem CID 10813829) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid
PubChem CID10813829
Molecular FormulaC30H24N2O3
Molecular Weight460.53 g/mol
Exact Mass460.18
IUPAC Name(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid
SMILESN#Cc1cccc(C[C@@H](C(=O)O)[C@@H](/C=C/c2ccccc2)NC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C30H24N2O3/c31-20-23-11-6-10-22(18-23)19-27(30(34)35)28(17-16-21-8-2-1-3-9-21)32-29(33)26-15-7-13-24-12-4-5-14-25(24)26/h1-18,27-28H,19H2,(H,32,33)(H,34,35)/b17-16+/t27-,28-/m1/s1
InChIKeyMNNMBZGATPHETG-NIUPJQPJSA-N
XLogP5.47
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid
CID 10577281
(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid
CID 20707966
3-(3-cyanophenyl)-2-naphthalen-1-ylpropanoic acid
CID 82140892
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181
3-methoxy-2-(naphthalene-1-carbonylamino)propanoic acid
CID 70817249
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
N-[4-(2-phenylethenyl)phenyl]naphthalene-1-carboxamide
CID 23853473
(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid
CID 57142136
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid?
The IUPAC name of (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid (CID 10813829) is (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid?
The canonical SMILES for (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid is N#Cc1cccc(C[C@@H](C(=O)O)[C@@H](/C=C/c2ccccc2)NC(=O)c2cccc3ccccc23)c1.
What is the InChIKey of (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid?
The InChIKey is MNNMBZGATPHETG-NIUPJQPJSA-N. The full InChI is InChI=1S/C30H24N2O3/c31-20-23-11-6-10-22(18-23)19-27(30(34)35)28(17-16-21-8-2-1-3-9-21)32-29(33)26-15-7-13-24-12-4-5-14-25(24)26/h1-18,27-28H,19H2,(H,32,33)(H,34,35)/b17-16+/t27-,28-/m1/s1.
What are the key properties of (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid?
(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid has a molecular weight of 460.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid is sourced from PubChem (CID 10813829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).