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

C40H36N4O5S — CID 19308738

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 19308738) has the molecular formula C40H36N4O5S and a molecular weight of 684.82 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• PubChem CID: 19308738
• Molecular Formula: C40H36N4O5S
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.24
• IUPAC Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C40H36N4O5S/c1-44(2)31-23-21-27(22-24-31)25-35(43-37(45)29-15-8-5-9-16-29)38(46)41-30-17-12-18-32(26-30)50-36(28-13-6-4-7-14-28)39(47)42-34-20-11-10-19-33(34)40(48)49-3/h4-26,36H,1-3H3,(H,41,46)(H,42,47)(H,43,45)/b35-25+
• InChIKey: NBTIKVCQZOXTAK-KVQDIILNSA-N
• XLogP: 7.42
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 19308738) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

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

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

The InChIKey is NBTIKVCQZOXTAK-KVQDIILNSA-N. The full InChI is InChI=1S/C40H36N4O5S/c1-44(2)31-23-21-27(22-24-31)25-35(43-37(45)29-15-8-5-9-16-29)38(46)41-30-17-12-18-32(26-30)50-36(28-13-6-4-7-14-28)39(47)42-34-20-11-10-19-33(34)40(48)49-3/h4-26,36H,1-3H3,(H,41,46)(H,42,47)(H,43,45)/b35-25+.

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 684.82 g/mol, XLogP of 7.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 19308738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).