2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

C24H48N8O5 — CID 18245075

About 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18245075) has the molecular formula C24H48N8O5 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18245075
• Molecular Formula: C24H48N8O5
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.37
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(C)CC)C(=O)O
• InChI: InChI=1S/C24H48N8O5/c1-5-14(3)18(22(35)32-19(23(36)37)15(4)6-2)31-21(34)17(11-7-8-12-25)30-20(33)16(26)10-9-13-29-24(27)28/h14-19H,5-13,25-26H2,1-4H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29)
• InChIKey: YTQCIFKXDPXWFT-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	-0.87
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 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (CID 18245075) is 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is YTQCIFKXDPXWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N8O5/c1-5-14(3)18(22(35)32-19(23(36)37)15(4)6-2)31-21(34)17(11-7-8-12-25)30-20(33)16(26)10-9-13-29-24(27)28/h14-19H,5-13,25-26H2,1-4H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29).

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

2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 528.70 g/mol, XLogP of -0.87, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18245075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).