4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide

C52H54N4O12S — CID 173031234

About 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide

4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide (PubChem CID 173031234) has the molecular formula C52H54N4O12S and a molecular weight of 959.09 g/mol. Its IUPAC name is 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide
• PubChem CID: 173031234
• Molecular Formula: C52H54N4O12S
• Molecular Weight: 959.09 g/mol
• Exact Mass: 958.35
• IUPAC Name: 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide
• SMILES: COc1cc(OC)c(C=CC(c2ccc(OC)c(NC(=O)c3ccc(N)cc3)c2)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OC)c(NC(=O)c3ccc(N)cc3)c2)c(OC)c1
• InChI: InChI=1S/C52H54N4O12S/c1-61-37-27-45(65-5)39(46(28-37)66-6)19-23-49(33-13-21-43(63-3)41(25-33)55-51(57)31-9-15-35(53)16-10-31)69(59,60)50(24-20-40-47(67-7)29-38(62-2)30-48(40)68-8)34-14-22-44(64-4)42(26-34)56-52(58)32-11-17-36(54)18-12-32/h9-30,49-50H,53-54H2,1-8H3,(H,55,57)(H,56,58)
• InChIKey: KCEYMRZZHYWQRF-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 218.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.09
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide?

The IUPAC name of 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide (CID 173031234) is 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide.

What is the SMILES notation for 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide?

The canonical SMILES for 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide is COc1cc(OC)c(C=CC(c2ccc(OC)c(NC(=O)c3ccc(N)cc3)c2)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OC)c(NC(=O)c3ccc(N)cc3)c2)c(OC)c1.

What is the InChIKey of 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide?

The InChIKey is KCEYMRZZHYWQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N4O12S/c1-61-37-27-45(65-5)39(46(28-37)66-6)19-23-49(33-13-21-43(63-3)41(25-33)55-51(57)31-9-15-35(53)16-10-31)69(59,60)50(24-20-40-47(67-7)29-38(62-2)30-48(40)68-8)34-14-22-44(64-4)42(26-34)56-52(58)32-11-17-36(54)18-12-32/h9-30,49-50H,53-54H2,1-8H3,(H,55,57)(H,56,58).

What are the key properties of 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide?

4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide has a molecular weight of 959.09 g/mol, XLogP of 9.05, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 173031234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).