2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C23H43N7O5 — CID 18244381

About 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 18244381) has the molecular formula C23H43N7O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• PubChem CID: 18244381
• Molecular Formula: C23H43N7O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.33
• IUPAC Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)CC)C(=O)O
• InChI: InChI=1S/C23H43N7O5/c1-5-13(3)17(28-19(31)15(24)9-7-11-27-23(25)26)21(33)30-12-8-10-16(30)20(32)29-18(22(34)35)14(4)6-2/h13-18H,5-12,24H2,1-4H3,(H,28,31)(H,29,32)(H,34,35)(H4,25,26,27)
• InChIKey: UFMCONMIDWCANU-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 18244381) is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)CC)C(=O)O.

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

The InChIKey is UFMCONMIDWCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N7O5/c1-5-13(3)17(28-19(31)15(24)9-7-11-27-23(25)26)21(33)30-12-8-10-16(30)20(32)29-18(22(34)35)14(4)6-2/h13-18H,5-12,24H2,1-4H3,(H,28,31)(H,29,32)(H,34,35)(H4,25,26,27).

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

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 497.64 g/mol, XLogP of -0.50, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18244381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).