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

C20H38N8O5S — CID 18242398

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

6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18242398) has the molecular formula C20H38N8O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is 6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 18242398
• Molecular Formula: C20H38N8O5S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.27
• IUPAC Name: 6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H38N8O5S/c21-8-2-1-6-13(19(32)33)26-17(30)15-7-4-10-28(15)18(31)14(11-34)27-16(29)12(22)5-3-9-25-20(23)24/h12-15,34H,1-11,21-22H2,(H,26,30)(H,27,29)(H,32,33)(H4,23,24,25)
• InChIKey: JRKQRSFEWLVDES-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 232.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	-2.53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18242398) is 6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

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

The InChIKey is JRKQRSFEWLVDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O5S/c21-8-2-1-6-13(19(32)33)26-17(30)15-7-4-10-28(15)18(31)14(11-34)27-16(29)12(22)5-3-9-25-20(23)24/h12-15,34H,1-11,21-22H2,(H,26,30)(H,27,29)(H,32,33)(H4,23,24,25).

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

6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 502.64 g/mol, XLogP of -2.53, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18242398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).