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

C42H39N3O6S — CID 22187033

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

butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 22187033) has the molecular formula C42H39N3O6S and a molecular weight of 713.86 g/mol. Its IUPAC name is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• PubChem CID: 22187033
• Molecular Formula: C42H39N3O6S
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.26
• IUPAC Name: butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(OC)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H39N3O6S/c1-3-4-26-51-42(49)32-18-20-33(21-19-32)44-41(48)38(30-13-7-5-8-14-30)52-36-24-22-34(23-25-36)43-40(47)37(28-29-12-11-17-35(27-29)50-2)45-39(46)31-15-9-6-10-16-31/h5-25,27-28,38H,3-4,26H2,1-2H3,(H,43,47)(H,44,48)(H,45,46)/b37-28-
• InChIKey: FYBAOUDKFLHVIA-FSUXQIQLSA-N
• XLogP: 8.53
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 22187033) is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

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

The canonical SMILES for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(OC)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.

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

The InChIKey is FYBAOUDKFLHVIA-FSUXQIQLSA-N. The full InChI is InChI=1S/C42H39N3O6S/c1-3-4-26-51-42(49)32-18-20-33(21-19-32)44-41(48)38(30-13-7-5-8-14-30)52-36-24-22-34(23-25-36)43-40(47)37(28-29-12-11-17-35(27-29)50-2)45-39(46)31-15-9-6-10-16-31/h5-25,27-28,38H,3-4,26H2,1-2H3,(H,43,47)(H,44,48)(H,45,46)/b37-28-.

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

butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 713.86 g/mol, XLogP of 8.53, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 22187033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).