3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

C33H29N3O6S — CID 22186750

About 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (PubChem CID 22186750) has the molecular formula C33H29N3O6S and a molecular weight of 595.68 g/mol. Its IUPAC name is 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
• PubChem CID: 22186750
• Molecular Formula: C33H29N3O6S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.18
• IUPAC Name: 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2cc(C(=O)O)ccc2C)cc1
• InChI: InChI=1S/C33H29N3O6S/c1-21-12-13-24(33(40)41)19-27(21)35-30(37)20-43-26-16-14-25(15-17-26)34-32(39)28(18-23-10-6-7-11-29(23)42-2)36-31(38)22-8-4-3-5-9-22/h3-19H,20H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b28-18-
• InChIKey: XASBFEDVUFNVQF-VEILYXNESA-N
• XLogP: 5.84
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
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 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (CID 22186750) is 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

The canonical SMILES for 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2cc(C(=O)O)ccc2C)cc1.

What is the InChIKey of 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

The InChIKey is XASBFEDVUFNVQF-VEILYXNESA-N. The full InChI is InChI=1S/C33H29N3O6S/c1-21-12-13-24(33(40)41)19-27(21)35-30(37)20-43-26-16-14-25(15-17-26)34-32(39)28(18-23-10-6-7-11-29(23)42-2)36-31(38)22-8-4-3-5-9-22/h3-19H,20H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b28-18-.

What are the key properties of 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 595.68 g/mol, XLogP of 5.84, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 22186750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).