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

C21H39N7O5 — CID 18246468

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

2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18246468) has the molecular formula C21H39N7O5 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18246468
• Molecular Formula: C21H39N7O5
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.30
• IUPAC Name: 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)O
• InChI: InChI=1S/C21H39N7O5/c1-11(2)15(18(30)27-16(12(3)4)20(32)33)26-17(29)14-8-6-10-28(14)19(31)13(22)7-5-9-25-21(23)24/h11-16H,5-10,22H2,1-4H3,(H,26,29)(H,27,30)(H,32,33)(H4,23,24,25)
• InChIKey: DVPAYBFHIUAFLB-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	-1.28
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-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 18246468) is 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is DVPAYBFHIUAFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O5/c1-11(2)15(18(30)27-16(12(3)4)20(32)33)26-17(29)14-8-6-10-28(14)19(31)13(22)7-5-9-25-21(23)24/h11-16H,5-10,22H2,1-4H3,(H,26,29)(H,27,30)(H,32,33)(H4,23,24,25).

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

2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 469.59 g/mol, XLogP of -1.28, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18246468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).