4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C39H48F2N10O10 — CID 126701871

About 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 126701871) has the molecular formula C39H48F2N10O10 and a molecular weight of 854.87 g/mol. Its IUPAC name is 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 126701871
• Molecular Formula: C39H48F2N10O10
• Molecular Weight: 854.87 g/mol
• Exact Mass: 854.35
• IUPAC Name: 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccc(F)cc1)NC(=O)C(Cc1ccc(F)cc1)NC(=O)C(N)Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C39H48F2N10O10/c40-23-8-3-20(4-9-23)15-28(50-35(58)25(42)14-22-7-12-30(52)31(53)17-22)38(61)51-29(16-21-5-10-24(41)11-6-21)37(60)49-26(2-1-13-46-39(44)45)36(59)47-19-32(54)48-27(34(43)57)18-33(55)56/h3-12,17,25-29,52-53H,1-2,13-16,18-19,42H2,(H2,43,57)(H,47,59)(H,48,54)(H,49,60)(H,50,58)(H,51,61)(H,55,56)(H4,44,45,46)
• InChIKey: ATCDCVFOMYQVPS-UHFFFAOYSA-N
• XLogP: -2.20
• TPSA: 356.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.87
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 126701871) is 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccc(F)cc1)NC(=O)C(Cc1ccc(F)cc1)NC(=O)C(N)Cc1ccc(O)c(O)c1.

What is the InChIKey of 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is ATCDCVFOMYQVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2N10O10/c40-23-8-3-20(4-9-23)15-28(50-35(58)25(42)14-22-7-12-30(52)31(53)17-22)38(61)51-29(16-21-5-10-24(41)11-6-21)37(60)49-26(2-1-13-46-39(44)45)36(59)47-19-32(54)48-27(34(43)57)18-33(55)56/h3-12,17,25-29,52-53H,1-2,13-16,18-19,42H2,(H2,43,57)(H,47,59)(H,48,54)(H,49,60)(H,50,58)(H,51,61)(H,55,56)(H4,44,45,46).

What are the key properties of 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 854.87 g/mol, XLogP of -2.20, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 126701871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).