3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid

C29H27N5O5S — CID 70188246

About 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid

3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid (PubChem CID 70188246) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid
• PubChem CID: 70188246
• Molecular Formula: C29H27N5O5S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.17
• IUPAC Name: 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid
• SMILES: NC(N)=Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)c2)c1
• InChI: InChI=1S/C29H27N5O5S/c30-29(31)32-23-9-5-11-25(17-23)40(38,39)34-24-10-4-8-22(16-24)26(18-27(35)36)33-28(37)21-14-12-20(13-15-21)19-6-2-1-3-7-19/h1-17,26,34H,18H2,(H,33,37)(H,35,36)(H4,30,31,32)
• InChIKey: LBNYREKCQJMPCV-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 176.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
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 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid?

The IUPAC name of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid (CID 70188246) is 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid is NC(N)=Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)c2)c1.

What is the InChIKey of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid?

The InChIKey is LBNYREKCQJMPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c30-29(31)32-23-9-5-11-25(17-23)40(38,39)34-24-10-4-8-22(16-24)26(18-27(35)36)33-28(37)21-14-12-20(13-15-21)19-6-2-1-3-7-19/h1-17,26,34H,18H2,(H,33,37)(H,35,36)(H4,30,31,32).

What are the key properties of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid?

3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid has a molecular weight of 557.63 g/mol, XLogP of 4.01, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 70188246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).