benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C22H32N2O4S — CID 22860055

IUPACbenzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)SCC(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O4S/c1-16(2)29-15-20(25)18-10-6-12-23(18)21(26)19-11-7-13-24(19)22(27)28-14-17-8-4-3-5-9-17/h3-5,8-9,16,18-20,25H,6-7,10-15H2,1-2H3/t18-,19-,20?/m0/s1
InChIKeyCYWSKFMEAISNMA-NFBCFJMWSA-N
MW420.58 g/mol
LogP3.28
Rot. Bonds7

About benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 22860055) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID22860055
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Namebenzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)SCC(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O4S/c1-16(2)29-15-20(25)18-10-6-12-23(18)21(26)19-11-7-13-24(19)22(27)28-14-17-8-4-3-5-9-17/h3-5,8-9,16,18-20,25H,6-7,10-15H2,1-2H3/t18-,19-,20?/m0/s1
InChIKeyCYWSKFMEAISNMA-NFBCFJMWSA-N
XLogP3.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70051616
benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70050759
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
benzyl (2S)-2-[(2S)-2-[1-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 57257843
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid
CID 87136201
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 22860055) is benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)SCC(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is CYWSKFMEAISNMA-NFBCFJMWSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-16(2)29-15-20(25)18-10-6-12-23(18)21(26)19-11-7-13-24(19)22(27)28-14-17-8-4-3-5-9-17/h3-5,8-9,16,18-20,25H,6-7,10-15H2,1-2H3/t18-,19-,20?/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22860055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).