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

C25H37N7O10 — CID 22699875

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

4-amino-5-[[1-[[4-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22699875) has the molecular formula C25H37N7O10 and a molecular weight of 595.61 g/mol. Its IUPAC name is 4-amino-5-[[1-[[4-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[4-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22699875
• Molecular Formula: C25H37N7O10
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.26
• IUPAC Name: 4-amino-5-[[1-[[4-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H37N7O10/c26-15(7-9-19(34)35)21(38)32-18(12-13-3-5-14(33)6-4-13)23(40)30-16(8-10-20(36)37)22(39)31-17(24(41)42)2-1-11-29-25(27)28/h3-6,15-18,33H,1-2,7-12,26H2,(H,30,40)(H,31,39)(H,32,38)(H,34,35)(H,36,37)(H,41,42)(H4,27,28,29)
• InChIKey: LOSRHQIANMPUMI-UHFFFAOYSA-N
• XLogP: -2.42
• TPSA: 309.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-amino-5-[[1-[[4-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22699875) is 4-amino-5-[[1-[[4-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is LOSRHQIANMPUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O10/c26-15(7-9-19(34)35)21(38)32-18(12-13-3-5-14(33)6-4-13)23(40)30-16(8-10-20(36)37)22(39)31-17(24(41)42)2-1-11-29-25(27)28/h3-6,15-18,33H,1-2,7-12,26H2,(H,30,40)(H,31,39)(H,32,38)(H,34,35)(H,36,37)(H,41,42)(H4,27,28,29).

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

4-amino-5-[[1-[[4-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 595.61 g/mol, XLogP of -2.42, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[4-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22699875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).