2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C23H44N8O5 — CID 12953180

About 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 12953180) has the molecular formula C23H44N8O5 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 12953180
• Molecular Formula: C23H44N8O5
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.34
• IUPAC Name: 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H44N8O5/c1-3-14(2)18(25)20(33)29-15(8-4-5-11-24)21(34)31-13-7-10-17(31)19(32)30-16(22(35)36)9-6-12-28-23(26)27/h14-18H,3-13,24-25H2,1-2H3,(H,29,33)(H,30,32)(H,35,36)(H4,26,27,28)
• InChIKey: XXOZDXKRHKSWGH-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 232.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	7
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-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 12953180) is 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCC(C)C(N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is XXOZDXKRHKSWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N8O5/c1-3-14(2)18(25)20(33)29-15(8-4-5-11-24)21(34)31-13-7-10-17(31)19(32)30-16(22(35)36)9-6-12-28-23(26)27/h14-18H,3-13,24-25H2,1-2H3,(H,29,33)(H,30,32)(H,35,36)(H4,26,27,28).

What are the key properties of 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 512.66 g/mol, XLogP of -1.41, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 12953180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).