ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate

C53H52ClN3O5S2 — CID 118671616

About ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate

ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate (PubChem CID 118671616) has the molecular formula C53H52ClN3O5S2 and a molecular weight of 910.60 g/mol. Its IUPAC name is ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate
• PubChem CID: 118671616
• Molecular Formula: C53H52ClN3O5S2
• Molecular Weight: 910.60 g/mol
• Exact Mass: 909.30
• IUPAC Name: ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate
• SMILES: CCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C1CCCN1C(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCl
• InChI: InChI=1S/C53H52ClN3O5S2/c1-2-62-51(61)46(38-64-53(42-28-15-6-16-29-42,43-30-17-7-18-31-43)44-32-19-8-20-33-44)56-49(59)47-34-21-35-57(47)50(60)45(55-48(58)36-54)37-63-52(39-22-9-3-10-23-39,40-24-11-4-12-25-40)41-26-13-5-14-27-41/h3-20,22-33,45-47H,2,21,34-38H2,1H3,(H,55,58)(H,56,59)
• InChIKey: FBJADTIYMLZXHR-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.60
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate?

The IUPAC name of ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate (CID 118671616) is ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate.

What is the SMILES notation for ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate?

The canonical SMILES for ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate is CCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C1CCCN1C(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCl.

What is the InChIKey of ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate?

The InChIKey is FBJADTIYMLZXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52ClN3O5S2/c1-2-62-51(61)46(38-64-53(42-28-15-6-16-29-42,43-30-17-7-18-31-43)44-32-19-8-20-33-44)56-49(59)47-34-21-35-57(47)50(60)45(55-48(58)36-54)37-63-52(39-22-9-3-10-23-39,40-24-11-4-12-25-40)41-26-13-5-14-27-41/h3-20,22-33,45-47H,2,21,34-38H2,1H3,(H,55,58)(H,56,59).

What are the key properties of ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate?

ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate has a molecular weight of 910.60 g/mol, XLogP of 9.20, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 118671616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).