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

C20H37N7O5 — CID 18236435

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

2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18236435) has the molecular formula C20H37N7O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18236435
• Molecular Formula: C20H37N7O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.29
• IUPAC Name: 2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H37N7O5/c1-4-11(2)15(26-16(28)12(3)21)18(30)27-10-6-8-14(27)17(29)25-13(19(31)32)7-5-9-24-20(22)23/h11-15H,4-10,21H2,1-3H3,(H,25,29)(H,26,28)(H,31,32)(H4,22,23,24)
• InChIKey: KWVRITIVXKTXLN-UHFFFAOYSA-N
• XLogP: -1.52
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	-1.52
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-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18236435) is 2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is KWVRITIVXKTXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O5/c1-4-11(2)15(26-16(28)12(3)21)18(30)27-10-6-8-14(27)17(29)25-13(19(31)32)7-5-9-24-20(22)23/h11-15H,4-10,21H2,1-3H3,(H,25,29)(H,26,28)(H,31,32)(H4,22,23,24).

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

2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 455.56 g/mol, XLogP of -1.52, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18236435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).