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

C44H35N3O5S — CID 19312770

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 19312770) has the molecular formula C44H35N3O5S and a molecular weight of 717.85 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• PubChem CID: 19312770
• Molecular Formula: C44H35N3O5S
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.23
• IUPAC Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C44H35N3O5S/c1-52-44(51)37-22-11-12-23-38(37)46-43(50)40(33-16-7-3-8-17-33)53-36-21-13-20-35(29-36)45-42(49)39(47-41(48)34-18-9-4-10-19-34)28-30-24-26-32(27-25-30)31-14-5-2-6-15-31/h2-29,40H,1H3,(H,45,49)(H,46,50)(H,47,48)/b39-28+
• InChIKey: RGAGUKTVWWHXFZ-MULCNKJOSA-N
• XLogP: 9.02
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 19312770) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

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

The canonical SMILES for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)c1ccccc1.

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

The InChIKey is RGAGUKTVWWHXFZ-MULCNKJOSA-N. The full InChI is InChI=1S/C44H35N3O5S/c1-52-44(51)37-22-11-12-23-38(37)46-43(50)40(33-16-7-3-8-17-33)53-36-21-13-20-35(29-36)45-42(49)39(47-41(48)34-18-9-4-10-19-34)28-30-24-26-32(27-25-30)31-14-5-2-6-15-31/h2-29,40H,1H3,(H,45,49)(H,46,50)(H,47,48)/b39-28+.

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 717.85 g/mol, XLogP of 9.02, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 19312770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).