1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C20H38N10O5 — CID 18240932

About 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18240932) has the molecular formula C20H38N10O5 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18240932
• Molecular Formula: C20H38N10O5
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.30
• IUPAC Name: 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C20H38N10O5/c1-11(17(33)30-10-4-7-14(30)18(34)35)28-16(32)13(6-3-9-27-20(24)25)29-15(31)12(21)5-2-8-26-19(22)23/h11-14H,2-10,21H2,1H3,(H,28,32)(H,29,31)(H,34,35)(H4,22,23,26)(H4,24,25,27)
• InChIKey: KRPIOHRVZRAZRO-UHFFFAOYSA-N
• XLogP: -3.51
• TPSA: 270.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	-3.51
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 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 18240932) is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is KRPIOHRVZRAZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N10O5/c1-11(17(33)30-10-4-7-14(30)18(34)35)28-16(32)13(6-3-9-27-20(24)25)29-15(31)12(21)5-2-8-26-19(22)23/h11-14H,2-10,21H2,1H3,(H,28,32)(H,29,31)(H,34,35)(H4,22,23,26)(H4,24,25,27).

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

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 498.59 g/mol, XLogP of -3.51, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18240932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).