2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide

C29H36N4O2S — CID 171410662

About 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide

2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide (PubChem CID 171410662) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide
• PubChem CID: 171410662
• Molecular Formula: C29H36N4O2S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.26
• IUPAC Name: 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide
• SMILES: CNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(N)CCCCN
• InChI: InChI=1S/C29H36N4O2S/c1-32-28(35)26(33-27(34)25(31)19-11-12-20-30)21-36-29(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18,25-26H,11-12,19-21,30-31H2,1H3,(H,32,35)(H,33,34)
• InChIKey: UJKKIBNBLABRIV-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 110.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide?

The IUPAC name of 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide (CID 171410662) is 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide.

What is the SMILES notation for 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide?

The canonical SMILES for 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide is CNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(N)CCCCN.

What is the InChIKey of 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide?

The InChIKey is UJKKIBNBLABRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-32-28(35)26(33-27(34)25(31)19-11-12-20-30)21-36-29(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18,25-26H,11-12,19-21,30-31H2,1H3,(H,32,35)(H,33,34).

What are the key properties of 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide?

2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide has a molecular weight of 504.70 g/mol, XLogP of 3.40, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide is sourced from PubChem (CID 171410662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).