2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C19H36N6O7 — CID 18482993

About 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 18482993) has the molecular formula C19H36N6O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18482993
• Molecular Formula: C19H36N6O7
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.26
• IUPAC Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C19H36N6O7/c1-10(2)15(19(31)32)25-17(29)12(5-3-4-8-20)23-18(30)13(9-26)24-16(28)11(21)6-7-14(22)27/h10-13,15,26H,3-9,20-21H2,1-2H3,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)(H,31,32)
• InChIKey: QPFZEKZGLXSJFJ-UHFFFAOYSA-N
• XLogP: -3.10
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 18482993) is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is QPFZEKZGLXSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O7/c1-10(2)15(19(31)32)25-17(29)12(5-3-4-8-20)23-18(30)13(9-26)24-16(28)11(21)6-7-14(22)27/h10-13,15,26H,3-9,20-21H2,1-2H3,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)(H,31,32).

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

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 460.53 g/mol, XLogP of -3.10, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18482993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).