5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C23H36N12O6 — CID 18493195

About 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18493195) has the molecular formula C23H36N12O6 and a molecular weight of 576.62 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18493195
• Molecular Formula: C23H36N12O6
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.29
• IUPAC Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C23H36N12O6/c24-14(6-12-8-28-10-31-12)19(37)33-15(2-1-5-30-23(26)27)20(38)35-17(7-13-9-29-11-32-13)21(39)34-16(22(40)41)3-4-18(25)36/h8-11,14-17H,1-7,24H2,(H2,25,36)(H,28,31)(H,29,32)(H,33,37)(H,34,39)(H,35,38)(H,40,41)(H4,26,27,30)
• InChIKey: YAPIOTMIFKDITE-UHFFFAOYSA-N
• XLogP: -3.90
• TPSA: 315.47 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	576.62
LogP ≤ 5	-3.90
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 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18493195) is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is YAPIOTMIFKDITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N12O6/c24-14(6-12-8-28-10-31-12)19(37)33-15(2-1-5-30-23(26)27)20(38)35-17(7-13-9-29-11-32-13)21(39)34-16(22(40)41)3-4-18(25)36/h8-11,14-17H,1-7,24H2,(H2,25,36)(H,28,31)(H,29,32)(H,33,37)(H,34,39)(H,35,38)(H,40,41)(H4,26,27,30).

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

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 576.62 g/mol, XLogP of -3.90, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18493195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).