6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid

C20H40N8O5 — CID 22651695

About 6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 22651695) has the molecular formula C20H40N8O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 22651695
• Molecular Formula: C20H40N8O5
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.31
• IUPAC Name: 6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H40N8O5/c1-11(2)15(28-17(30)13(22)7-6-10-25-20(23)24)18(31)26-12(3)16(29)27-14(19(32)33)8-4-5-9-21/h11-15H,4-10,21-22H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)(H4,23,24,25)
• InChIKey: MNVXURFRDZVHRH-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-methylbutanoyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid (CID 22651695) is 6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid.

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

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

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

The InChIKey is MNVXURFRDZVHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8O5/c1-11(2)15(28-17(30)13(22)7-6-10-25-20(23)24)18(31)26-12(3)16(29)27-14(19(32)33)8-4-5-9-21/h11-15H,4-10,21-22H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)(H4,23,24,25).

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

6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 472.59 g/mol, XLogP of -2.29, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 22651695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).