2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C22H45N11O6 — CID 18308665

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18308665) has the molecular formula C22H45N11O6 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18308665
• Molecular Formula: C22H45N11O6
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.36
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H45N11O6/c1-12(34)16(33-17(35)13(24)6-2-3-9-23)19(37)31-14(7-4-10-29-21(25)26)18(36)32-15(20(38)39)8-5-11-30-22(27)28/h12-16,34H,2-11,23-24H2,1H3,(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,25,26,29)(H4,27,28,30)
• InChIKey: SKZPZZOCIWGKER-UHFFFAOYSA-N
• XLogP: -4.53
• TPSA: 325.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	11
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-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18308665) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(O)C(NC(=O)C(N)CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is SKZPZZOCIWGKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N11O6/c1-12(34)16(33-17(35)13(24)6-2-3-9-23)19(37)31-14(7-4-10-29-21(25)26)18(36)32-15(20(38)39)8-5-11-30-22(27)28/h12-16,34H,2-11,23-24H2,1H3,(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,25,26,29)(H4,27,28,30).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 559.67 g/mol, XLogP of -4.53, 20 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18308665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).