prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C38H48N2O7S2 — CID 57051773

IUPACprop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1CC(CCNC(=O)OC(C)(C)C)COS(C)(=O)=O
InChIInChI=1S/C38H48N2O7S2/c1-6-24-45-36(42)40-27-34(26-33(40)25-29(28-46-49(5,43)44)22-23-39-35(41)47-37(2,3)4)48-38(30-16-10-7-11-17-30,31-18-12-8-13-19-31)32-20-14-9-15-21-32/h6-21,29,33-34H,1,22-28H2,2-5H3,(H,39,41)/t29?,33-,34+/m1/s1
InChIKeyZGHYOWZZXJBKSM-QNFGFYRYSA-N
MW708.94 g/mol
LogP7.37
Rot. Bonds15

About prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 57051773) has the molecular formula C38H48N2O7S2 and a molecular weight of 708.94 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID57051773
Molecular FormulaC38H48N2O7S2
Molecular Weight708.94 g/mol
Exact Mass708.29
IUPAC Nameprop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1CC(CCNC(=O)OC(C)(C)C)COS(C)(=O)=O
InChIInChI=1S/C38H48N2O7S2/c1-6-24-45-36(42)40-27-34(26-33(40)25-29(28-46-49(5,43)44)22-23-39-35(41)47-37(2,3)4)48-38(30-16-10-7-11-17-30,31-18-12-8-13-19-31)32-20-14-9-15-21-32/h6-21,29,33-34H,1,22-28H2,2-5H3,(H,39,41)/t29?,33-,34+/m1/s1
InChIKeyZGHYOWZZXJBKSM-QNFGFYRYSA-N
XLogP7.37
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.94
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 57051773) is prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1CC(CCNC(=O)OC(C)(C)C)COS(C)(=O)=O.
What is the InChIKey of prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is ZGHYOWZZXJBKSM-QNFGFYRYSA-N. The full InChI is InChI=1S/C38H48N2O7S2/c1-6-24-45-36(42)40-27-34(26-33(40)25-29(28-46-49(5,43)44)22-23-39-35(41)47-37(2,3)4)48-38(30-16-10-7-11-17-30,31-18-12-8-13-19-31)32-20-14-9-15-21-32/h6-21,29,33-34H,1,22-28H2,2-5H3,(H,39,41)/t29?,33-,34+/m1/s1.
What are the key properties of prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 708.94 g/mol, XLogP of 7.37, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 57051773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).