(5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one

C34H33NO3S — CID 11756948

IUPAC(5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C34H33NO3S/c1-26(39-31-20-12-5-13-21-31)24-33(37)35-30(22-23-32(35)36)25-38-34(27-14-6-2-7-15-27,28-16-8-3-9-17-28)29-18-10-4-11-19-29/h2-21,26,30H,22-25H2,1H3/t26-,30-/m0/s1
InChIKeyDGBLHYZVKHUQTC-YZNIXAGQSA-N
MW535.71 g/mol
LogP7.08
Rot. Bonds10

About (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one

(5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 11756948) has the molecular formula C34H33NO3S and a molecular weight of 535.71 g/mol. Its IUPAC name is (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID11756948
Molecular FormulaC34H33NO3S
Molecular Weight535.71 g/mol
Exact Mass535.22
IUPAC Name(5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C34H33NO3S/c1-26(39-31-20-12-5-13-21-31)24-33(37)35-30(22-23-32(35)36)25-38-34(27-14-6-2-7-15-27,28-16-8-3-9-17-28)29-18-10-4-11-19-29/h2-21,26,30H,22-25H2,1H3/t26-,30-/m0/s1
InChIKeyDGBLHYZVKHUQTC-YZNIXAGQSA-N
XLogP7.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one (CID 11756948) is (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one is C[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1.
What is the InChIKey of (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is DGBLHYZVKHUQTC-YZNIXAGQSA-N. The full InChI is InChI=1S/C34H33NO3S/c1-26(39-31-20-12-5-13-21-31)24-33(37)35-30(22-23-32(35)36)25-38-34(27-14-6-2-7-15-27,28-16-8-3-9-17-28)29-18-10-4-11-19-29/h2-21,26,30H,22-25H2,1H3/t26-,30-/m0/s1.
What are the key properties of (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
(5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 535.71 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 11756948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).