ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride

C32H36ClN3O3S2 — CID 139669850

IUPACethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1ncc[nH]1.Cl
InChIInChI=1S/C32H35N3O3S2.ClH/c1-4-38-29(36)27(35-30(37)31(2,3)39-23-28-33-20-21-34-28)22-40-32(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;/h5-21,27H,4,22-23H2,1-3H3,(H,33,34)(H,35,37);1H/t27-;/m0./s1
InChIKeyDDTNHKVJOJQGHB-YCBFMBTMSA-N
MW610.25 g/mol
LogP6.62
Rot. Bonds13

About ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride

ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride (PubChem CID 139669850) has the molecular formula C32H36ClN3O3S2 and a molecular weight of 610.25 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride
PubChem CID139669850
Molecular FormulaC32H36ClN3O3S2
Molecular Weight610.25 g/mol
Exact Mass609.19
IUPAC Nameethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1ncc[nH]1.Cl
InChIInChI=1S/C32H35N3O3S2.ClH/c1-4-38-29(36)27(35-30(37)31(2,3)39-23-28-33-20-21-34-28)22-40-32(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;/h5-21,27H,4,22-23H2,1-3H3,(H,33,34)(H,35,37);1H/t27-;/m0./s1
InChIKeyDDTNHKVJOJQGHB-YCBFMBTMSA-N
XLogP6.62
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.25
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride?
The IUPAC name of ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride (CID 139669850) is ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride.
What is the SMILES notation for ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride?
The canonical SMILES for ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride is CCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1ncc[nH]1.Cl.
What is the InChIKey of ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride?
The InChIKey is DDTNHKVJOJQGHB-YCBFMBTMSA-N. The full InChI is InChI=1S/C32H35N3O3S2.ClH/c1-4-38-29(36)27(35-30(37)31(2,3)39-23-28-33-20-21-34-28)22-40-32(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;/h5-21,27H,4,22-23H2,1-3H3,(H,33,34)(H,35,37);1H/t27-;/m0./s1.
What are the key properties of ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride?
ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride has a molecular weight of 610.25 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride is sourced from PubChem (CID 139669850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).