5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C23H43N7O9 — CID 18615517

About 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18615517) has the molecular formula C23H43N7O9 and a molecular weight of 561.64 g/mol. Its IUPAC name is 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18615517
• Molecular Formula: C23H43N7O9
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.31
• IUPAC Name: 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C23H43N7O9/c1-12(2)9-16(21(36)28-15(23(38)39)6-7-18(26)33)29-20(35)14(5-3-4-8-24)27-22(37)17(11-32)30-19(34)13(25)10-31/h12-17,31-32H,3-11,24-25H2,1-2H3,(H2,26,33)(H,27,37)(H,28,36)(H,29,35)(H,30,34)(H,38,39)
• InChIKey: FBOMQOJMNQLIBC-UHFFFAOYSA-N
• XLogP: -4.24
• TPSA: 289.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18615517) is 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is FBOMQOJMNQLIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N7O9/c1-12(2)9-16(21(36)28-15(23(38)39)6-7-18(26)33)29-20(35)14(5-3-4-8-24)27-22(37)17(11-32)30-19(34)13(25)10-31/h12-17,31-32H,3-11,24-25H2,1-2H3,(H2,26,33)(H,27,37)(H,28,36)(H,29,35)(H,30,34)(H,38,39).

What are the key properties of 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 561.64 g/mol, XLogP of -4.24, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18615517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).