ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate

C31H41N3O2S — CID 71559557

IUPACethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccccc2C)nc14
InChIInChI=1S/C31H41N3O2S/c1-6-36-26(35)30(5)15-9-14-29(4)23(30)13-17-31-19-28(3,16-12-24(29)31)25-21(31)18-34(33-25)27(37)32-22-11-8-7-10-20(22)2/h7-8,10-11,18,23-24H,6,9,12-17,19H2,1-5H3,(H,32,37)/t23-,24-,28-,29+,30+,31+/m0/s1
InChIKeyCNTCHUKVFOLXQU-KNAGWPEFSA-N
MW519.76 g/mol
LogP6.92
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate (PubChem CID 71559557) has the molecular formula C31H41N3O2S and a molecular weight of 519.76 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
PubChem CID71559557
Molecular FormulaC31H41N3O2S
Molecular Weight519.76 g/mol
Exact Mass519.29
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccccc2C)nc14
InChIInChI=1S/C31H41N3O2S/c1-6-36-26(35)30(5)15-9-14-29(4)23(30)13-17-31-19-28(3,16-12-24(29)31)25-21(31)18-34(33-25)27(37)32-22-11-8-7-10-20(22)2/h7-8,10-11,18,23-24H,6,9,12-17,19H2,1-5H3,(H,32,37)/t23-,24-,28-,29+,30+,31+/m0/s1
InChIKeyCNTCHUKVFOLXQU-KNAGWPEFSA-N
XLogP6.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate (CID 71559557) is ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccccc2C)nc14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
The InChIKey is CNTCHUKVFOLXQU-KNAGWPEFSA-N. The full InChI is InChI=1S/C31H41N3O2S/c1-6-36-26(35)30(5)15-9-14-29(4)23(30)13-17-31-19-28(3,16-12-24(29)31)25-21(31)18-34(33-25)27(37)32-22-11-8-7-10-20(22)2/h7-8,10-11,18,23-24H,6,9,12-17,19H2,1-5H3,(H,32,37)/t23-,24-,28-,29+,30+,31+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate has a molecular weight of 519.76 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate is sourced from PubChem (CID 71559557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).