4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid

C30H28N10O5 — CID 22103062

About 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid

4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid (PubChem CID 22103062) has the molecular formula C30H28N10O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
• PubChem CID: 22103062
• Molecular Formula: C30H28N10O5
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.22
• IUPAC Name: 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)C(CC2CNc4ccccc42)N3)c1
• InChI: InChI=1S/C30H28N10O5/c31-24(32)14-8-9-19(28(42)43)22(11-14)45-27-23-25(39-30(40-27)44-17-5-3-4-16(12-17)36-29(33)34)37-21(26(41)38-23)10-15-13-35-20-7-2-1-6-18(15)20/h1-9,11-12,15,21,35H,10,13H2,(H3,31,32)(H,38,41)(H,42,43)(H4,33,34,36)(H,37,39,40)
• InChIKey: JLKBZNKMIVXPDY-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 248.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?

The IUPAC name of 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid (CID 22103062) is 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid.

What is the SMILES notation for 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?

The canonical SMILES for 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid is [H]/N=C(\N)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)C(CC2CNc4ccccc42)N3)c1.

What is the InChIKey of 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?

The InChIKey is JLKBZNKMIVXPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10O5/c31-24(32)14-8-9-19(28(42)43)22(11-14)45-27-23-25(39-30(40-27)44-17-5-3-4-16(12-17)36-29(33)34)37-21(26(41)38-23)10-15-13-35-20-7-2-1-6-18(15)20/h1-9,11-12,15,21,35H,10,13H2,(H3,31,32)(H,38,41)(H,42,43)(H4,33,34,36)(H,37,39,40).

What are the key properties of 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?

4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid has a molecular weight of 608.62 g/mol, XLogP of 3.28, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid is sourced from PubChem (CID 22103062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).