1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C23H43N7O5 — CID 18244306

About 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18244306) has the molecular formula C23H43N7O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18244306
• Molecular Formula: C23H43N7O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.33
• IUPAC Name: 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H43N7O5/c1-5-14(4)18(29-19(31)15(24)8-6-10-27-23(25)26)20(32)28-16(12-13(2)3)21(33)30-11-7-9-17(30)22(34)35/h13-18H,5-12,24H2,1-4H3,(H,28,32)(H,29,31)(H,34,35)(H4,25,26,27)
• InChIKey: SEHIRAYSGRTGBY-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 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18244306) is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

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

What are the key properties of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic 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 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18244306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).