5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

C41H31N3O6S — CID 19311638

About 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 19311638) has the molecular formula C41H31N3O6S and a molecular weight of 693.78 g/mol. Its IUPAC name is 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 19311638
• Molecular Formula: C41H31N3O6S
• Molecular Weight: 693.78 g/mol
• Exact Mass: 693.19
• IUPAC Name: 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1
• InChI: InChI=1S/C41H31N3O6S/c45-36-22-21-31(25-34(36)41(49)50)43-40(48)37(27-12-3-1-4-13-27)51-32-19-10-18-30(24-32)42-39(47)35(44-38(46)28-14-5-2-6-15-28)23-29-17-9-16-26-11-7-8-20-33(26)29/h1-25,37,45H,(H,42,47)(H,43,48)(H,44,46)(H,49,50)/b35-23+
• InChIKey: OGKDJRDINJPANG-QCFMCPCVSA-N
• XLogP: 8.13
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.78
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (CID 19311638) is 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is O=C(Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1.

What is the InChIKey of 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is OGKDJRDINJPANG-QCFMCPCVSA-N. The full InChI is InChI=1S/C41H31N3O6S/c45-36-22-21-31(25-34(36)41(49)50)43-40(48)37(27-12-3-1-4-13-27)51-32-19-10-18-30(24-32)42-39(47)35(44-38(46)28-14-5-2-6-15-28)23-29-17-9-16-26-11-7-8-20-33(26)29/h1-25,37,45H,(H,42,47)(H,43,48)(H,44,46)(H,49,50)/b35-23+.

What are the key properties of 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 693.78 g/mol, XLogP of 8.13, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 19311638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).