methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate

C35H33NO5S — CID 10438189

IUPACmethyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C35H33NO5S/c1-40-34(39)31(42-30-20-12-5-13-21-30)24-33(38)36-29(22-23-32(36)37)25-41-35(26-14-6-2-7-15-26,27-16-8-3-9-17-27)28-18-10-4-11-19-28/h2-21,29,31H,22-25H2,1H3/t29-,31+/m0/s1
InChIKeyPUBYWKKZRRUPRM-IGYGKHONSA-N
MW579.72 g/mol
LogP6.24
Rot. Bonds11

About methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate

methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate (PubChem CID 10438189) has the molecular formula C35H33NO5S and a molecular weight of 579.72 g/mol. Its IUPAC name is methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate
PubChem CID10438189
Molecular FormulaC35H33NO5S
Molecular Weight579.72 g/mol
Exact Mass579.21
IUPAC Namemethyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C35H33NO5S/c1-40-34(39)31(42-30-20-12-5-13-21-30)24-33(38)36-29(22-23-32(36)37)25-41-35(26-14-6-2-7-15-26,27-16-8-3-9-17-27)28-18-10-4-11-19-28/h2-21,29,31H,22-25H2,1H3/t29-,31+/m0/s1
InChIKeyPUBYWKKZRRUPRM-IGYGKHONSA-N
XLogP6.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
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 methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate?
The IUPAC name of methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate (CID 10438189) is methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate is COC(=O)[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate?
The InChIKey is PUBYWKKZRRUPRM-IGYGKHONSA-N. The full InChI is InChI=1S/C35H33NO5S/c1-40-34(39)31(42-30-20-12-5-13-21-30)24-33(38)36-29(22-23-32(36)37)25-41-35(26-14-6-2-7-15-26,27-16-8-3-9-17-27)28-18-10-4-11-19-28/h2-21,29,31H,22-25H2,1H3/t29-,31+/m0/s1.
What are the key properties of methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate?
methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate has a molecular weight of 579.72 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutanoate is sourced from PubChem (CID 10438189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).