butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C47H41N3O5S — CID 22189343

About butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 22189343) has the molecular formula C47H41N3O5S and a molecular weight of 759.93 g/mol. Its IUPAC name is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• PubChem CID: 22189343
• Molecular Formula: C47H41N3O5S
• Molecular Weight: 759.93 g/mol
• Exact Mass: 759.28
• IUPAC Name: butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H41N3O5S/c1-2-3-31-55-47(54)38-23-25-39(26-24-38)49-46(53)43(36-15-9-5-10-16-36)56-41-29-27-40(28-30-41)48-45(52)42(50-44(51)37-17-11-6-12-18-37)32-33-19-21-35(22-20-33)34-13-7-4-8-14-34/h4-30,32,43H,2-3,31H2,1H3,(H,48,52)(H,49,53)(H,50,51)/b42-32-
• InChIKey: GAYXTLHQVCAKBT-LNVYXVJNSA-N
• XLogP: 10.19
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.93
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 22189343) is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The canonical SMILES for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.

What is the InChIKey of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The InChIKey is GAYXTLHQVCAKBT-LNVYXVJNSA-N. The full InChI is InChI=1S/C47H41N3O5S/c1-2-3-31-55-47(54)38-23-25-39(26-24-38)49-46(53)43(36-15-9-5-10-16-36)56-41-29-27-40(28-30-41)48-45(52)42(50-44(51)37-17-11-6-12-18-37)32-33-19-21-35(22-20-33)34-13-7-4-8-14-34/h4-30,32,43H,2-3,31H2,1H3,(H,48,52)(H,49,53)(H,50,51)/b42-32-.

What are the key properties of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 759.93 g/mol, XLogP of 10.19, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 22189343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).