methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate

C28H31N3O6S2 — CID 102034900

IUPACmethyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate
SMILESCOC(=O)[C@H](CCSC)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S
InChIInChI=1S/C28H31N3O6S2/c1-34-21-12-15(13-22(35-2)25(21)36-3)24-23-17(16-8-6-7-9-18(16)29-23)14-20-26(32)31(28(38)30(20)24)19(10-11-39-5)27(33)37-4/h6-9,12-13,19-20,24,29H,10-11,14H2,1-5H3/t19-,20-,24+/m0/s1
InChIKeyCEFKMUKTIWZEPF-MZLICYQSSA-N
MW569.71 g/mol
LogP3.93
Rot. Bonds9

About methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate

methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate (PubChem CID 102034900) has the molecular formula C28H31N3O6S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate
PubChem CID102034900
Molecular FormulaC28H31N3O6S2
Molecular Weight569.71 g/mol
Exact Mass569.17
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate
SMILESCOC(=O)[C@H](CCSC)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S
InChIInChI=1S/C28H31N3O6S2/c1-34-21-12-15(13-22(35-2)25(21)36-3)24-23-17(16-8-6-7-9-18(16)29-23)14-20-26(32)31(28(38)30(20)24)19(10-11-39-5)27(33)37-4/h6-9,12-13,19-20,24,29H,10-11,14H2,1-5H3/t19-,20-,24+/m0/s1
InChIKeyCEFKMUKTIWZEPF-MZLICYQSSA-N
XLogP3.93
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate (CID 102034900) is methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate is COC(=O)[C@H](CCSC)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate?
The InChIKey is CEFKMUKTIWZEPF-MZLICYQSSA-N. The full InChI is InChI=1S/C28H31N3O6S2/c1-34-21-12-15(13-22(35-2)25(21)36-3)24-23-17(16-8-6-7-9-18(16)29-23)14-20-26(32)31(28(38)30(20)24)19(10-11-39-5)27(33)37-4/h6-9,12-13,19-20,24,29H,10-11,14H2,1-5H3/t19-,20-,24+/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate?
methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate has a molecular weight of 569.71 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate is sourced from PubChem (CID 102034900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).