2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

C22H40N10O6 — CID 18305507

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18305507) has the molecular formula C22H40N10O6 and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18305507
• Molecular Formula: C22H40N10O6
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.31
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C22H40N10O6/c1-12(33)17(21(37)38)32-19(35)15(6-4-8-28-22(25)26)30-20(36)16(9-13-10-27-11-29-13)31-18(34)14(24)5-2-3-7-23/h10-12,14-17,33H,2-9,23-24H2,1H3,(H,27,29)(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H4,25,26,28)
• InChIKey: HWFDBEHJUKEPCI-UHFFFAOYSA-N
• XLogP: -3.62
• TPSA: 289.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	-3.62
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (CID 18305507) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is HWFDBEHJUKEPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N10O6/c1-12(33)17(21(37)38)32-19(35)15(6-4-8-28-22(25)26)30-20(36)16(9-13-10-27-11-29-13)31-18(34)14(24)5-2-3-7-23/h10-12,14-17,33H,2-9,23-24H2,1H3,(H,27,29)(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H4,25,26,28).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 540.63 g/mol, XLogP of -3.62, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18305507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).