methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C41H37N3O8S — CID 19314498

About methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 19314498) has the molecular formula C41H37N3O8S and a molecular weight of 731.83 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• PubChem CID: 19314498
• Molecular Formula: C41H37N3O8S
• Molecular Weight: 731.83 g/mol
• Exact Mass: 731.23
• IUPAC Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C41H37N3O8S/c1-49-34-23-26(24-35(50-2)36(34)51-3)22-33(44-38(45)28-16-9-6-10-17-28)39(46)42-29-18-13-19-30(25-29)53-37(27-14-7-5-8-15-27)40(47)43-32-21-12-11-20-31(32)41(48)52-4/h5-25,37H,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b33-22+
• InChIKey: KZKRKGJEJLLVKD-STKMKYKTSA-N
• XLogP: 7.38
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.83
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 19314498) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)c1)c1ccccc1.

What is the InChIKey of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The InChIKey is KZKRKGJEJLLVKD-STKMKYKTSA-N. The full InChI is InChI=1S/C41H37N3O8S/c1-49-34-23-26(24-35(50-2)36(34)51-3)22-33(44-38(45)28-16-9-6-10-17-28)39(46)42-29-18-13-19-30(25-29)53-37(27-14-7-5-8-15-27)40(47)43-32-21-12-11-20-31(32)41(48)52-4/h5-25,37H,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b33-22+.

What are the key properties of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 731.83 g/mol, XLogP of 7.38, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 19314498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).