benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate

C29H30N2O7 — CID 18711652

About benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate

benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate (PubChem CID 18711652) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate
• PubChem CID: 18711652
• Molecular Formula: C29H30N2O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.21
• IUPAC Name: benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate
• SMILES: Cc1cc(CCNC(=O)C(CC(=O)OCc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
• InChI: InChI=1S/C29H30N2O7/c1-19-15-21(7-10-24(19)32)13-14-30-29(37)23(17-28(36)38-18-22-5-3-2-4-6-22)31-27(35)12-9-20-8-11-25(33)26(34)16-20/h2-12,15-16,23,32-34H,13-14,17-18H2,1H3,(H,30,37)(H,31,35)/b12-9+
• InChIKey: PINNZCSAFIHTKF-FMIVXFBMSA-N
• XLogP: 3.10
• TPSA: 145.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate?

The IUPAC name of benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate (CID 18711652) is benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate.

What is the SMILES notation for benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate?

The canonical SMILES for benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate is Cc1cc(CCNC(=O)C(CC(=O)OCc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O.

What is the InChIKey of benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate?

The InChIKey is PINNZCSAFIHTKF-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-19-15-21(7-10-24(19)32)13-14-30-29(37)23(17-28(36)38-18-22-5-3-2-4-6-22)31-27(35)12-9-20-8-11-25(33)26(34)16-20/h2-12,15-16,23,32-34H,13-14,17-18H2,1H3,(H,30,37)(H,31,35)/b12-9+.

What are the key properties of benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate?

benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate has a molecular weight of 518.57 g/mol, XLogP of 3.10, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 18711652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).