(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide

C45H43N3O2S2 — CID 138708285

About (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide

(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide (PubChem CID 138708285) has the molecular formula C45H43N3O2S2 and a molecular weight of 721.99 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
• PubChem CID: 138708285
• Molecular Formula: C45H43N3O2S2
• Molecular Weight: 721.99 g/mol
• Exact Mass: 721.28
• IUPAC Name: (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
• SMILES: CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H43N3O2S2/c1-47-43(50)41(33-52-45(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39)48-42(49)40(46)32-51-44(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36/h2-31,40-41H,32-33,46H2,1H3,(H,47,50)(H,48,49)/t40-,41-/m0/s1
• InChIKey: CHBFJLHOYMSKBN-YATWDLPUSA-N
• XLogP: 8.00
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide?

The IUPAC name of (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide (CID 138708285) is (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide?

The canonical SMILES for (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide is CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide?

The InChIKey is CHBFJLHOYMSKBN-YATWDLPUSA-N. The full InChI is InChI=1S/C45H43N3O2S2/c1-47-43(50)41(33-52-45(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39)48-42(49)40(46)32-51-44(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36/h2-31,40-41H,32-33,46H2,1H3,(H,47,50)(H,48,49)/t40-,41-/m0/s1.

What are the key properties of (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide?

(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide has a molecular weight of 721.99 g/mol, XLogP of 8.00, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide is sourced from PubChem (CID 138708285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).