2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C22H44N8O5S — CID 18310879

About 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 18310879) has the molecular formula C22H44N8O5S and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18310879
• Molecular Formula: C22H44N8O5S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.32
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C22H44N8O5S/c1-13(2)17(21(34)35)30-20(33)15(7-4-5-10-23)29-19(32)16(8-6-11-27-22(25)26)28-18(31)14(24)9-12-36-3/h13-17H,4-12,23-24H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H4,25,26,27)
• InChIKey: LHTUKNARGUEFMU-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	-1.56
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-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 18310879) is 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The InChIKey is LHTUKNARGUEFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N8O5S/c1-13(2)17(21(34)35)30-20(33)15(7-4-5-10-23)29-19(32)16(8-6-11-27-22(25)26)28-18(31)14(24)9-12-36-3/h13-17H,4-12,23-24H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H4,25,26,27).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 532.71 g/mol, XLogP of -1.56, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18310879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).