5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid

C21H24N6O7S — CID 21300509

About 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid

5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 21300509) has the molecular formula C21H24N6O7S and a molecular weight of 504.53 g/mol. Its IUPAC name is 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 21300509
• Molecular Formula: C21H24N6O7S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.14
• IUPAC Name: 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: [H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCC(CCC(=O)O)NC(=O)c2ccc(N=C(N)N)s2)c1
• InChI: InChI=1S/C21H24N6O7S/c22-18(23)11-2-1-10(7-13(28)20(32)33)14(8-11)34-9-12(3-6-17(29)30)26-19(31)15-4-5-16(35-15)27-21(24)25/h1-2,4-5,8,12H,3,6-7,9H2,(H3,22,23)(H,26,31)(H,29,30)(H,32,33)(H4,24,25,27)
• InChIKey: DNHMXPYNLJMURC-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 244.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid (CID 21300509) is 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid is [H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCC(CCC(=O)O)NC(=O)c2ccc(N=C(N)N)s2)c1.

What is the InChIKey of 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid?

The InChIKey is DNHMXPYNLJMURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O7S/c22-18(23)11-2-1-10(7-13(28)20(32)33)14(8-11)34-9-12(3-6-17(29)30)26-19(31)15-4-5-16(35-15)27-21(24)25/h1-2,4-5,8,12H,3,6-7,9H2,(H3,22,23)(H,26,31)(H,29,30)(H,32,33)(H4,24,25,27).

What are the key properties of 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid?

5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 504.53 g/mol, XLogP of 0.18, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 21300509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).