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

C20H38N8O6 — CID 18245176

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

2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 18245176) has the molecular formula C20H38N8O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18245176
• Molecular Formula: C20H38N8O6
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.29
• IUPAC Name: 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C20H38N8O6/c21-8-2-1-6-13(26-16(30)12(22)5-3-9-25-20(23)24)18(32)28-10-4-7-15(28)17(31)27-14(11-29)19(33)34/h12-15,29H,1-11,21-22H2,(H,26,30)(H,27,31)(H,33,34)(H4,23,24,25)
• InChIKey: KVKZGKZZGWBZKJ-UHFFFAOYSA-N
• XLogP: -3.47
• TPSA: 252.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-hydroxypropanoic acid?

The IUPAC name of 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 18245176) is 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CO)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-hydroxypropanoic acid?

The InChIKey is KVKZGKZZGWBZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O6/c21-8-2-1-6-13(26-16(30)12(22)5-3-9-25-20(23)24)18(32)28-10-4-7-15(28)17(31)27-14(11-29)19(33)34/h12-15,29H,1-11,21-22H2,(H,26,30)(H,27,31)(H,33,34)(H4,23,24,25).

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

2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 486.57 g/mol, XLogP of -3.47, 15 rotatable bonds, 8 hydrogen bond donors, and 8 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-hydroxypropanoic acid is sourced from PubChem (CID 18245176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).