prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C34H38N2O5S — CID 57237021

IUPACprop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)NC(CO)C[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCC=C
InChIInChI=1S/C34H38N2O5S/c1-3-20-40-32(38)35-29(25-37)22-30-23-31(24-36(30)33(39)41-21-4-2)42-34(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h3-19,29-31,37H,1-2,20-25H2,(H,35,38)/t29?,30-,31+/m1/s1
InChIKeyUTXCAUNNZLYCEY-DEDDTWKVSA-N
MW586.75 g/mol
LogP6.14
Rot. Bonds13

About prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 57237021) has the molecular formula C34H38N2O5S and a molecular weight of 586.75 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID57237021
Molecular FormulaC34H38N2O5S
Molecular Weight586.75 g/mol
Exact Mass586.25
IUPAC Nameprop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)NC(CO)C[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCC=C
InChIInChI=1S/C34H38N2O5S/c1-3-20-40-32(38)35-29(25-37)22-30-23-31(24-36(30)33(39)41-21-4-2)42-34(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h3-19,29-31,37H,1-2,20-25H2,(H,35,38)/t29?,30-,31+/m1/s1
InChIKeyUTXCAUNNZLYCEY-DEDDTWKVSA-N
XLogP6.14
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 57237021) is prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)NC(CO)C[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is UTXCAUNNZLYCEY-DEDDTWKVSA-N. The full InChI is InChI=1S/C34H38N2O5S/c1-3-20-40-32(38)35-29(25-37)22-30-23-31(24-36(30)33(39)41-21-4-2)42-34(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h3-19,29-31,37H,1-2,20-25H2,(H,35,38)/t29?,30-,31+/m1/s1.
What are the key properties of prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 586.75 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 57237021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).