4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H33N9O8 — CID 22698737

About 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22698737) has the molecular formula C20H33N9O8 and a molecular weight of 527.54 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22698737
• Molecular Formula: C20H33N9O8
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.25
• IUPAC Name: 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H33N9O8/c21-11(3-4-15(31)32)16(33)29-14(8-30)18(35)28-13(6-10-7-24-9-26-10)17(34)27-12(19(36)37)2-1-5-25-20(22)23/h7,9,11-14,30H,1-6,8,21H2,(H,24,26)(H,27,34)(H,28,35)(H,29,33)(H,31,32)(H,36,37)(H4,22,23,25)
• InChIKey: VQOAICXWLNZKCJ-UHFFFAOYSA-N
• XLogP: -4.27
• TPSA: 301.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	-4.27
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-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22698737) is 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O.

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

The InChIKey is VQOAICXWLNZKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N9O8/c21-11(3-4-15(31)32)16(33)29-14(8-30)18(35)28-13(6-10-7-24-9-26-10)17(34)27-12(19(36)37)2-1-5-25-20(22)23/h7,9,11-14,30H,1-6,8,21H2,(H,24,26)(H,27,34)(H,28,35)(H,29,33)(H,31,32)(H,36,37)(H4,22,23,25).

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

4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 527.54 g/mol, XLogP of -4.27, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22698737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).