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

C24H48N8O5 — CID 18501231

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

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 18501231) has the molecular formula C24H48N8O5 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18501231
• Molecular Formula: C24H48N8O5
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.37
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)CC
• InChI: InChI=1S/C24H48N8O5/c1-5-14(3)18(26)22(35)31-17(11-9-13-29-24(27)28)20(33)30-16(10-7-8-12-25)21(34)32-19(23(36)37)15(4)6-2/h14-19H,5-13,25-26H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)(H4,27,28,29)
• InChIKey: RGPCYTPSCGCCIW-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-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 18501231) is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

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

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

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

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

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

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]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-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18501231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).