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

C32H35N3O3S2 — CID 139669851

IUPACethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1ncc[nH]1
InChIInChI=1S/C32H35N3O3S2/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)/t27-/m0/s1
InChIKeyNUBBTDJGJKAMEN-MHZLTWQESA-N
MW573.78 g/mol
LogP6.19
Rot. Bonds13

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

ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate (PubChem CID 139669851) has the molecular formula C32H35N3O3S2 and a molecular weight of 573.78 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate
PubChem CID139669851
Molecular FormulaC32H35N3O3S2
Molecular Weight573.78 g/mol
Exact Mass573.21
IUPAC Nameethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1ncc[nH]1
InChIInChI=1S/C32H35N3O3S2/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)/t27-/m0/s1
InChIKeyNUBBTDJGJKAMEN-MHZLTWQESA-N
XLogP6.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate (CID 139669851) is ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate is CCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1ncc[nH]1.
What is the InChIKey of ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate?
The InChIKey is NUBBTDJGJKAMEN-MHZLTWQESA-N. The full InChI is InChI=1S/C32H35N3O3S2/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)/t27-/m0/s1.
What are the key properties of ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate?
ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate has a molecular weight of 573.78 g/mol, XLogP of 6.19, 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 is sourced from PubChem (CID 139669851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).