(E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide

C33H33N3O2 — CID 42777082

About (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide

(E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide (PubChem CID 42777082) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
• PubChem CID: 42777082
• Molecular Formula: C33H33N3O2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.26
• IUPAC Name: (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
• SMILES: C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C33H33N3O2/c1-2-22-35(32(37)21-20-28-13-6-3-7-14-28)27-33(38)36(25-30-17-10-5-11-18-30)26-31-19-12-23-34(31)24-29-15-8-4-9-16-29/h2-21,23H,1,22,24-27H2/b21-20+
• InChIKey: CXVBWTWFGBUXDZ-QZQOTICOSA-N
• XLogP: 5.79
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide?

The IUPAC name of (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide (CID 42777082) is (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide?

The InChIKey is CXVBWTWFGBUXDZ-QZQOTICOSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-2-22-35(32(37)21-20-28-13-6-3-7-14-28)27-33(38)36(25-30-17-10-5-11-18-30)26-31-19-12-23-34(31)24-29-15-8-4-9-16-29/h2-21,23H,1,22,24-27H2/b21-20+.

What are the key properties of (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide?

(E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide has a molecular weight of 503.65 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 42777082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).