(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid

C24H27N3O3 — CID 67979732

IUPAC(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid
SMILESCCCC/C(NC(=O)C(C)C)=C(\Cc1ccc(-c2ccccc2C#N)nc1)C(=O)O
InChIInChI=1S/C24H27N3O3/c1-4-5-10-22(27-23(28)16(2)3)20(24(29)30)13-17-11-12-21(26-15-17)19-9-7-6-8-18(19)14-25/h6-9,11-12,15-16H,4-5,10,13H2,1-3H3,(H,27,28)(H,29,30)/b22-20-
InChIKeyDPSBXQIVXIDSNK-XDOYNYLZSA-N
MW405.50 g/mol
LogP4.46
Rot. Bonds9

About (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid

(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid (PubChem CID 67979732) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid
PubChem CID67979732
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid
SMILESCCCC/C(NC(=O)C(C)C)=C(\Cc1ccc(-c2ccccc2C#N)nc1)C(=O)O
InChIInChI=1S/C24H27N3O3/c1-4-5-10-22(27-23(28)16(2)3)20(24(29)30)13-17-11-12-21(26-15-17)19-9-7-6-8-18(19)14-25/h6-9,11-12,15-16H,4-5,10,13H2,1-3H3,(H,27,28)(H,29,30)/b22-20-
InChIKeyDPSBXQIVXIDSNK-XDOYNYLZSA-N
XLogP4.46
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid?
The IUPAC name of (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid (CID 67979732) is (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid.
What is the SMILES notation for (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid?
The canonical SMILES for (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid is CCCC/C(NC(=O)C(C)C)=C(\Cc1ccc(-c2ccccc2C#N)nc1)C(=O)O.
What is the InChIKey of (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid?
The InChIKey is DPSBXQIVXIDSNK-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-5-10-22(27-23(28)16(2)3)20(24(29)30)13-17-11-12-21(26-15-17)19-9-7-6-8-18(19)14-25/h6-9,11-12,15-16H,4-5,10,13H2,1-3H3,(H,27,28)(H,29,30)/b22-20-.
What are the key properties of (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid?
(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid has a molecular weight of 405.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid is sourced from PubChem (CID 67979732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).