S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

C26H38N4O10S — CID 139821847

IUPACS-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC1CCCC1)C(=O)N[C@@H](C)C(=O)N1CCN(C)C2OC(=O)CC3(O)CC(=O)OC21OC3=O
InChIInChI=1S/C26H38N4O10S/c1-16(27-24(36)29(12-13-41-17(2)31)9-8-18-6-4-5-7-18)21(34)30-11-10-28(3)22-26(30)39-20(33)15-25(37,23(35)40-26)14-19(32)38-22/h16,18,22,37H,4-15H2,1-3H3,(H,27,36)/t16-,22?,25?,26?/m0/s1
InChIKeySYQVGGDLRTWUOW-WWWUBADESA-N
MW598.68 g/mol
LogP0.17
Rot. Bonds8

About S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (PubChem CID 139821847) has the molecular formula C26H38N4O10S and a molecular weight of 598.68 g/mol. Its IUPAC name is S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
PubChem CID139821847
Molecular FormulaC26H38N4O10S
Molecular Weight598.68 g/mol
Exact Mass598.23
IUPAC NameS-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC1CCCC1)C(=O)N[C@@H](C)C(=O)N1CCN(C)C2OC(=O)CC3(O)CC(=O)OC21OC3=O
InChIInChI=1S/C26H38N4O10S/c1-16(27-24(36)29(12-13-41-17(2)31)9-8-18-6-4-5-7-18)21(34)30-11-10-28(3)22-26(30)39-20(33)15-25(37,23(35)40-26)14-19(32)38-22/h16,18,22,37H,4-15H2,1-3H3,(H,27,36)/t16-,22?,25?,26?/m0/s1
InChIKeySYQVGGDLRTWUOW-WWWUBADESA-N
XLogP0.17
TPSA172.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate 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

S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 59923464
S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 22723283
(2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid
CID 174423360
S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate
CID 22722892
S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate
CID 142022164
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 59923465
1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 70023388
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 22722978
N-[1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 55076215
1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[1-(4-methylpiperazine-1-carbonyl)cyclopentyl]urea
CID 22723040
S-[2-[[3-(4-nitrophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722740
4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid
CID 87917137

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (CID 139821847) is S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is CC(=O)SCCN(CCC1CCCC1)C(=O)N[C@@H](C)C(=O)N1CCN(C)C2OC(=O)CC3(O)CC(=O)OC21OC3=O.
What is the InChIKey of S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The InChIKey is SYQVGGDLRTWUOW-WWWUBADESA-N. The full InChI is InChI=1S/C26H38N4O10S/c1-16(27-24(36)29(12-13-41-17(2)31)9-8-18-6-4-5-7-18)21(34)30-11-10-28(3)22-26(30)39-20(33)15-25(37,23(35)40-26)14-19(32)38-22/h16,18,22,37H,4-15H2,1-3H3,(H,27,36)/t16-,22?,25?,26?/m0/s1.
What are the key properties of S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate has a molecular weight of 598.68 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 139821847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).