(3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid

C29H27N5O4S — CID 69022533

About (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid

(3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid (PubChem CID 69022533) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
• PubChem CID: 69022533
• Molecular Formula: C29H27N5O4S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.18
• IUPAC Name: (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
• SMILES: N/C(=N\Cc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2S(=O)[C@@H](CC(=O)O)c2cccnc2)c1
• InChI: InChI=1S/C29H27N5O4S/c30-29(32-18-20-8-2-1-3-9-20)33-23-12-6-10-21(16-23)28(37)34-24-13-4-5-14-25(24)39(38)26(17-27(35)36)22-11-7-15-31-19-22/h1-16,19,26H,17-18H2,(H,34,37)(H,35,36)(H3,30,32,33)/t26-,39?/m0/s1
• InChIKey: CQQADUWESIRYBG-APBQMGQJSA-N
• XLogP: 4.58
• TPSA: 146.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid?

The IUPAC name of (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid (CID 69022533) is (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid is N/C(=N\Cc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2S(=O)[C@@H](CC(=O)O)c2cccnc2)c1.

What is the InChIKey of (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid?

The InChIKey is CQQADUWESIRYBG-APBQMGQJSA-N. The full InChI is InChI=1S/C29H27N5O4S/c30-29(32-18-20-8-2-1-3-9-20)33-23-12-6-10-21(16-23)28(37)34-24-13-4-5-14-25(24)39(38)26(17-27(35)36)22-11-7-15-31-19-22/h1-16,19,26H,17-18H2,(H,34,37)(H,35,36)(H3,30,32,33)/t26-,39?/m0/s1.

What are the key properties of (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid?

(3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 541.63 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 69022533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).