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

C23H35N11O7 — CID 18494787

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

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18494787) has the molecular formula C23H35N11O7 and a molecular weight of 577.60 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18494787
• Molecular Formula: C23H35N11O7
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.27
• IUPAC Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C23H35N11O7/c24-14(6-12-8-27-10-30-12)19(37)32-15(3-4-18(35)36)20(38)34-17(7-13-9-28-11-31-13)21(39)33-16(22(40)41)2-1-5-29-23(25)26/h8-11,14-17H,1-7,24H2,(H,27,30)(H,28,31)(H,32,37)(H,33,39)(H,34,38)(H,35,36)(H,40,41)(H4,25,26,29)
• InChIKey: JDXMAIOAEXENMS-UHFFFAOYSA-N
• XLogP: -3.30
• TPSA: 309.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	-3.30
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-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18494787) is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is JDXMAIOAEXENMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N11O7/c24-14(6-12-8-27-10-30-12)19(37)32-15(3-4-18(35)36)20(38)34-17(7-13-9-28-11-31-13)21(39)33-16(22(40)41)2-1-5-29-23(25)26/h8-11,14-17H,1-7,24H2,(H,27,30)(H,28,31)(H,32,37)(H,33,39)(H,34,38)(H,35,36)(H,40,41)(H4,25,26,29).

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

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 577.60 g/mol, XLogP of -3.30, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18494787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).