4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C34H54N10O13 — CID 22906635

About 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22906635) has the molecular formula C34H54N10O13 and a molecular weight of 810.86 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22906635
• Molecular Formula: C34H54N10O13
• Molecular Weight: 810.86 g/mol
• Exact Mass: 810.39
• IUPAC Name: 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C34H54N10O13/c1-17(45)27(32(55)41-22(33(56)57)6-4-14-39-34(37)38)44-29(52)21(5-2-3-13-35)40-30(53)23(15-18-7-9-19(46)10-8-18)43-31(54)24(16-26(49)50)42-28(51)20(36)11-12-25(47)48/h7-10,17,20-24,27,45-46H,2-6,11-16,35-36H2,1H3,(H,40,53)(H,41,55)(H,42,51)(H,43,54)(H,44,52)(H,47,48)(H,49,50)(H,56,57)(H4,37,38,39)
• InChIKey: ADAOEGXAHCHRFA-UHFFFAOYSA-N
• XLogP: -4.33
• TPSA: 414.30 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.86
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22906635) is 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ADAOEGXAHCHRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N10O13/c1-17(45)27(32(55)41-22(33(56)57)6-4-14-39-34(37)38)44-29(52)21(5-2-3-13-35)40-30(53)23(15-18-7-9-19(46)10-8-18)43-31(54)24(16-26(49)50)42-28(51)20(36)11-12-25(47)48/h7-10,17,20-24,27,45-46H,2-6,11-16,35-36H2,1H3,(H,40,53)(H,41,55)(H,42,51)(H,43,54)(H,44,52)(H,47,48)(H,49,50)(H,56,57)(H4,37,38,39).

What are the key properties of 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 810.86 g/mol, XLogP of -4.33, 27 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[[6-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22906635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).