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

C37H39NO3S — CID 10415791

IUPAC(5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESCCCC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C37H39NO3S/c1-2-3-22-34(42-33-23-14-7-15-24-33)27-36(40)38-32(25-26-35(38)39)28-41-37(29-16-8-4-9-17-29,30-18-10-5-11-19-30)31-20-12-6-13-21-31/h4-21,23-24,32,34H,2-3,22,25-28H2,1H3/t32-,34-/m0/s1
InChIKeyHPSPHGMOCPIJFU-TWJUONSBSA-N
MW577.79 g/mol
LogP8.25
Rot. Bonds13

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

(5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 10415791) has the molecular formula C37H39NO3S and a molecular weight of 577.79 g/mol. Its IUPAC name is (5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID10415791
Molecular FormulaC37H39NO3S
Molecular Weight577.79 g/mol
Exact Mass577.27
IUPAC Name(5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESCCCC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C37H39NO3S/c1-2-3-22-34(42-33-23-14-7-15-24-33)27-36(40)38-32(25-26-35(38)39)28-41-37(29-16-8-4-9-17-29,30-18-10-5-11-19-30)31-20-12-6-13-21-31/h4-21,23-24,32,34H,2-3,22,25-28H2,1H3/t32-,34-/m0/s1
InChIKeyHPSPHGMOCPIJFU-TWJUONSBSA-N
XLogP8.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 58.25
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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Related Compounds

1-[(E)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 14566663
1-ethyl-5-(trityloxymethyl)pyrrolidin-2-one
CID 67461366
(5R)-1-amino-5-(trityloxymethyl)pyrrolidin-2-one
CID 95387074
diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate
CID 11584728
4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one
CID 163074925
(3S)-3-(4-bromophenyl)sulfanylheptanoic acid
CID 129385929
pentadecan-3-ylsulfanylbenzene
CID 22237783
methyl 2-phenylsulfanylhexanoate
CID 12957041
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 67293970
6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 118963310
6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 67961688

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one (CID 10415791) is (5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one is CCCC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1.
What is the InChIKey of (5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is HPSPHGMOCPIJFU-TWJUONSBSA-N. The full InChI is InChI=1S/C37H39NO3S/c1-2-3-22-34(42-33-23-14-7-15-24-33)27-36(40)38-32(25-26-35(38)39)28-41-37(29-16-8-4-9-17-29,30-18-10-5-11-19-30)31-20-12-6-13-21-31/h4-21,23-24,32,34H,2-3,22,25-28H2,1H3/t32-,34-/m0/s1.
What are the key properties of (5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
(5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 577.79 g/mol, XLogP of 8.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(3S)-3-phenylsulfanylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 10415791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).