6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C19H36N8O8 — CID 18242020

About 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18242020) has the molecular formula C19H36N8O8 and a molecular weight of 504.55 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 18242020
• Molecular Formula: C19H36N8O8
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.27
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H36N8O8/c20-6-2-1-5-11(18(34)35)25-17(33)13(9-28)27-16(32)12(8-14(29)30)26-15(31)10(21)4-3-7-24-19(22)23/h10-13,28H,1-9,20-21H2,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35)(H4,22,23,24)
• InChIKey: JMESLQLZEHNDMI-UHFFFAOYSA-N
• XLogP: -4.50
• TPSA: 298.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	-4.50
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-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18242020) is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The InChIKey is JMESLQLZEHNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O8/c20-6-2-1-5-11(18(34)35)25-17(33)13(9-28)27-16(32)12(8-14(29)30)26-15(31)10(21)4-3-7-24-19(22)23/h10-13,28H,1-9,20-21H2,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35)(H4,22,23,24).

What are the key properties of 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 504.55 g/mol, XLogP of -4.50, 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-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18242020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).