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

C22H42N8O5 — CID 18245180

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

2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 18245180) has the molecular formula C22H42N8O5 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 18245180
• Molecular Formula: C22H42N8O5
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.33
• IUPAC Name: 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H42N8O5/c1-13(2)17(21(34)35)29-19(32)16-9-6-12-30(16)20(33)15(8-3-4-10-23)28-18(31)14(24)7-5-11-27-22(25)26/h13-17H,3-12,23-24H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)(H4,25,26,27)
• InChIKey: APAFOPASOFRQMD-UHFFFAOYSA-N
• XLogP: -1.80
• TPSA: 232.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	-1.80
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-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 18245180) is 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

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

The InChIKey is APAFOPASOFRQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N8O5/c1-13(2)17(21(34)35)29-19(32)16-9-6-12-30(16)20(33)15(8-3-4-10-23)28-18(31)14(24)7-5-11-27-22(25)26/h13-17H,3-12,23-24H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)(H4,25,26,27).

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

2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 498.63 g/mol, XLogP of -1.80, 15 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-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18245180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).