3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C44H35N3O6S — CID 19314796

About 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 19314796) has the molecular formula C44H35N3O6S and a molecular weight of 733.85 g/mol. Its IUPAC name is 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
• PubChem CID: 19314796
• Molecular Formula: C44H35N3O6S
• Molecular Weight: 733.85 g/mol
• Exact Mass: 733.22
• IUPAC Name: 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc2)c1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C44H35N3O6S/c48-41(33-16-8-3-9-17-33)47-39(26-30-22-24-37(25-23-30)53-29-31-12-4-1-5-13-31)42(49)45-36-20-11-21-38(28-36)54-40(32-14-6-2-7-15-32)43(50)46-35-19-10-18-34(27-35)44(51)52/h1-28,40H,29H2,(H,45,49)(H,46,50)(H,47,48)(H,51,52)/b39-26-
• InChIKey: VWJMIXFZFJCPHX-ZSBPYGRISA-N
• XLogP: 8.85
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.85
LogP ≤ 5	8.85
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-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

The IUPAC name of 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 19314796) is 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

What is the SMILES notation for 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

The canonical SMILES for 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(Nc1cccc(SC(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc2)c1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1.

What is the InChIKey of 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

The InChIKey is VWJMIXFZFJCPHX-ZSBPYGRISA-N. The full InChI is InChI=1S/C44H35N3O6S/c48-41(33-16-8-3-9-17-33)47-39(26-30-22-24-37(25-23-30)53-29-31-12-4-1-5-13-31)42(49)45-36-20-11-21-38(28-36)54-40(32-14-6-2-7-15-32)43(50)46-35-19-10-18-34(27-35)44(51)52/h1-28,40H,29H2,(H,45,49)(H,46,50)(H,47,48)(H,51,52)/b39-26-.

What are the key properties of 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?

3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 733.85 g/mol, XLogP of 8.85, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 19314796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).