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

C23H40N10O6 — CID 18480385

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18480385) has the molecular formula C23H40N10O6 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18480385
• Molecular Formula: C23H40N10O6
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.31
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C23H40N10O6/c1-3-12(2)18(33-19(35)14(24)6-7-17(25)34)21(37)31-15(5-4-8-29-23(26)27)20(36)32-16(22(38)39)9-13-10-28-11-30-13/h10-12,14-16,18H,3-9,24H2,1-2H3,(H2,25,34)(H,28,30)(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,26,27,29)
• InChIKey: NVEQPFNBICIWTL-UHFFFAOYSA-N
• XLogP: -2.82
• TPSA: 286.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	-2.82
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-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18480385) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

The InChIKey is NVEQPFNBICIWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N10O6/c1-3-12(2)18(33-19(35)14(24)6-7-17(25)34)21(37)31-15(5-4-8-29-23(26)27)20(36)32-16(22(38)39)9-13-10-28-11-30-13/h10-12,14-16,18H,3-9,24H2,1-2H3,(H2,25,34)(H,28,30)(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,26,27,29).

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 552.64 g/mol, XLogP of -2.82, 18 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-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18480385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).