6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C20H39N9O7 — CID 22652806

About 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 22652806) has the molecular formula C20H39N9O7 and a molecular weight of 517.59 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 22652806
• Molecular Formula: C20H39N9O7
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.30
• IUPAC Name: 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H39N9O7/c1-10(30)15(18(34)28-13(19(35)36)5-2-3-7-21)29-17(33)12(6-4-8-26-20(24)25)27-16(32)11(22)9-14(23)31/h10-13,15,30H,2-9,21-22H2,1H3,(H2,23,31)(H,27,32)(H,28,34)(H,29,33)(H,35,36)(H4,24,25,26)
• InChIKey: QAXVNRBDDGATBE-UHFFFAOYSA-N
• XLogP: -4.71
• TPSA: 304.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	-4.71
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 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 22652806) is 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is QAXVNRBDDGATBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N9O7/c1-10(30)15(18(34)28-13(19(35)36)5-2-3-7-21)29-17(33)12(6-4-8-26-20(24)25)27-16(32)11(22)9-14(23)31/h10-13,15,30H,2-9,21-22H2,1H3,(H2,23,31)(H,27,32)(H,28,34)(H,29,33)(H,35,36)(H4,24,25,26).

What are the key properties of 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 517.59 g/mol, XLogP of -4.71, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 22652806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).