2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

C20H40N8O6 — CID 18741546

About 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18741546) has the molecular formula C20H40N8O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18741546
• Molecular Formula: C20H40N8O6
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.31
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C20H40N8O6/c1-11(2)15(19(33)34)28-18(32)14(7-5-9-25-20(23)24)27-17(31)13(6-3-4-8-21)26-16(30)12(22)10-29/h11-15,29H,3-10,21-22H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)(H,33,34)(H4,23,24,25)
• InChIKey: QPTCORFOHJGBMK-UHFFFAOYSA-N
• XLogP: -3.32
• TPSA: 261.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (CID 18741546) is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is QPTCORFOHJGBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8O6/c1-11(2)15(19(33)34)28-18(32)14(7-5-9-25-20(23)24)27-17(31)13(6-3-4-8-21)26-16(30)12(22)10-29/h11-15,29H,3-10,21-22H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)(H,33,34)(H4,23,24,25).

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

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 488.59 g/mol, XLogP of -3.32, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18741546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).