2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid

C20H34N10O6 — CID 18479978

About 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 18479978) has the molecular formula C20H34N10O6 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 18479978
• Molecular Formula: C20H34N10O6
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H34N10O6/c1-10(19(35)36)28-17(33)13(3-2-6-26-20(23)24)29-18(34)14(7-11-8-25-9-27-11)30-16(32)12(21)4-5-15(22)31/h8-10,12-14H,2-7,21H2,1H3,(H2,22,31)(H,25,27)(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,23,24,26)
• InChIKey: IRMZOKXXFCSAGV-UHFFFAOYSA-N
• XLogP: -3.84
• TPSA: 286.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid (CID 18479978) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid.

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

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

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

The InChIKey is IRMZOKXXFCSAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N10O6/c1-10(19(35)36)28-17(33)13(3-2-6-26-20(23)24)29-18(34)14(7-11-8-25-9-27-11)30-16(32)12(21)4-5-15(22)31/h8-10,12-14H,2-7,21H2,1H3,(H2,22,31)(H,25,27)(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,23,24,26).

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 510.56 g/mol, XLogP of -3.84, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 18479978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).