ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate

C26H42N4O6S — CID 139981111

IUPACethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](S[C@H]3CN[C@H](C(=O)N4CCC(C(=O)OCC)CC4)C3)CN2)CC1
InChIInChI=1S/C26H42N4O6S/c1-3-35-25(33)17-5-9-29(10-6-17)23(31)21-13-19(15-27-21)37-20-14-22(28-16-20)24(32)30-11-7-18(8-12-30)26(34)36-4-2/h17-22,27-28H,3-16H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyGHSIQHAXPOBFOD-CZYKHXBRSA-N
MW538.71 g/mol
LogP0.78
Rot. Bonds8

About ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 139981111) has the molecular formula C26H42N4O6S and a molecular weight of 538.71 g/mol. Its IUPAC name is ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
PubChem CID139981111
Molecular FormulaC26H42N4O6S
Molecular Weight538.71 g/mol
Exact Mass538.28
IUPAC Nameethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](S[C@H]3CN[C@H](C(=O)N4CCC(C(=O)OCC)CC4)C3)CN2)CC1
InChIInChI=1S/C26H42N4O6S/c1-3-35-25(33)17-5-9-29(10-6-17)23(31)21-13-19(15-27-21)37-20-14-22(28-16-20)24(32)30-11-7-18(8-12-30)26(34)36-4-2/h17-22,27-28H,3-16H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyGHSIQHAXPOBFOD-CZYKHXBRSA-N
XLogP0.78
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 67508134
1-[(2S,4R)-4-[(3R,5S)-5-(4-Ethoxycarbonyl-piperidine-1-carbonyl)-pyrrolidin-3-yldisulfanyl]-pyrrolidine-2-carbonyl]-piperidine-4-carboxylic acid 4-ethyl ester
CID 86585054
1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 88099592
1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
CID 90989206
[4-[(3R)-3-methoxycarbonyl-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-methyl-4-oxobutyl] (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
CID 169645398
[4-[(3R)-3-methoxycarbonyl-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutyl] (3R)-9-(2,2-dimethylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
CID 169645429
ethyl 1-((R)-3-((R)-5-oxopyrrolidine-2-carbonyl)thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 16407827
ethyl 1-[(4S)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 25581724
ethyl 1-[(4S)-3-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 25581732
ethyl 1-[(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 40854999
ethyl 1-[(4R)-3-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 40855001
Ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 43623387

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate (CID 139981111) is ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](S[C@H]3CN[C@H](C(=O)N4CCC(C(=O)OCC)CC4)C3)CN2)CC1.
What is the InChIKey of ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is GHSIQHAXPOBFOD-CZYKHXBRSA-N. The full InChI is InChI=1S/C26H42N4O6S/c1-3-35-25(33)17-5-9-29(10-6-17)23(31)21-13-19(15-27-21)37-20-14-22(28-16-20)24(32)30-11-7-18(8-12-30)26(34)36-4-2/h17-22,27-28H,3-16H2,1-2H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 538.71 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S,4R)-4-[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanylpyrrolidine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 139981111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).