3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid

C32H28N4O5S — CID 19312285

About 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid

3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (PubChem CID 19312285) has the molecular formula C32H28N4O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
• PubChem CID: 19312285
• Molecular Formula: C32H28N4O5S
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.18
• IUPAC Name: 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H28N4O5S/c1-20-13-14-24(32(40)41)17-27(20)35-29(37)21(2)42-26-12-6-11-25(18-26)34-31(39)28(16-22-8-7-15-33-19-22)36-30(38)23-9-4-3-5-10-23/h3-19,21H,1-2H3,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b28-16-
• InChIKey: NIHYAJWNVWAZMV-NTFVMDSBSA-N
• XLogP: 5.62
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	5.62
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-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?

The IUPAC name of 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (CID 19312285) is 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?

The canonical SMILES for 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1.

What is the InChIKey of 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?

The InChIKey is NIHYAJWNVWAZMV-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H28N4O5S/c1-20-13-14-24(32(40)41)17-27(20)35-29(37)21(2)42-26-12-6-11-25(18-26)34-31(39)28(16-22-8-7-15-33-19-22)36-30(38)23-9-4-3-5-10-23/h3-19,21H,1-2H3,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b28-16-.

What are the key properties of 3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?

3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid has a molecular weight of 580.67 g/mol, XLogP of 5.62, 10 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-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 19312285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).