(2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide

C29H32N2O — CID 14347362

IUPAC(2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
SMILESCc1ccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H32N2O/c1-22-12-16-26(17-13-22)28(27-18-14-23(2)15-19-27)10-5-11-29(32)31-24(3)7-4-8-25-9-6-20-30-21-25/h5-6,9-21,24H,4,7-8H2,1-3H3,(H,31,32)/b11-5+/t24-/m1/s1
InChIKeyQOSBWTPYDSLSLM-ZQRDMSKRSA-N
MW424.59 g/mol
LogP6.21
Rot. Bonds9

About (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide

(2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide (PubChem CID 14347362) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
PubChem CID14347362
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name(2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
SMILESCc1ccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H32N2O/c1-22-12-16-26(17-13-22)28(27-18-14-23(2)15-19-27)10-5-11-29(32)31-24(3)7-4-8-25-9-6-20-30-21-25/h5-6,9-21,24H,4,7-8H2,1-3H3,(H,31,32)/b11-5+/t24-/m1/s1
InChIKeyQOSBWTPYDSLSLM-ZQRDMSKRSA-N
XLogP6.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide (CID 14347362) is (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide is Cc1ccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The InChIKey is QOSBWTPYDSLSLM-ZQRDMSKRSA-N. The full InChI is InChI=1S/C29H32N2O/c1-22-12-16-26(17-13-22)28(27-18-14-23(2)15-19-27)10-5-11-29(32)31-24(3)7-4-8-25-9-6-20-30-21-25/h5-6,9-21,24H,4,7-8H2,1-3H3,(H,31,32)/b11-5+/t24-/m1/s1.
What are the key properties of (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
(2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide has a molecular weight of 424.59 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(4-methylphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide is sourced from PubChem (CID 14347362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).