(1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane

C44H97N3O3S2 — CID 158464740

IUPAC(1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCS[C@H]1C(=O)N2[C@H]3Nc4ccccc4[C@@]3(C3=CCc4ccccc43)C[C@]2(SCOC)C(=O)N1C
InChIInChI=1S/C27H29N3O3S2.17CH4/c1-4-34-23-22(31)30-24-26(20-11-7-8-12-21(20)28-24,19-14-13-17-9-5-6-10-18(17)19)15-27(30,35-16-33-3)25(32)29(23)2;;;;;;;;;;;;;;;;;/h5-12,14,23-24,28H,4,13,15-16H2,1-3H3;17*1H4/t23-,24+,26-,27-;;;;;;;;;;;;;;;;;/m0................./s1
InChIKeyHFPQCHUHWPEEHW-LFSTUVPMSA-N
MW780.41 g/mol
LogP14.95
Rot. Bonds6

About (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane

(1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane (PubChem CID 158464740) has the molecular formula C44H97N3O3S2 and a molecular weight of 780.41 g/mol. Its IUPAC name is (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane.

Molecular Properties

Compound Name(1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane
PubChem CID158464740
Molecular FormulaC44H97N3O3S2
Molecular Weight780.41 g/mol
Exact Mass779.70
IUPAC Name(1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCS[C@H]1C(=O)N2[C@H]3Nc4ccccc4[C@@]3(C3=CCc4ccccc43)C[C@]2(SCOC)C(=O)N1C
InChIInChI=1S/C27H29N3O3S2.17CH4/c1-4-34-23-22(31)30-24-26(20-11-7-8-12-21(20)28-24,19-14-13-17-9-5-6-10-18(17)19)15-27(30,35-16-33-3)25(32)29(23)2;;;;;;;;;;;;;;;;;/h5-12,14,23-24,28H,4,13,15-16H2,1-3H3;17*1H4/t23-,24+,26-,27-;;;;;;;;;;;;;;;;;/m0................./s1
InChIKeyHFPQCHUHWPEEHW-LFSTUVPMSA-N
XLogP14.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.41
LogP ≤ 514.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane?
The IUPAC name of (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane (CID 158464740) is (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane.
What is the SMILES notation for (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane?
The canonical SMILES for (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCS[C@H]1C(=O)N2[C@H]3Nc4ccccc4[C@@]3(C3=CCc4ccccc43)C[C@]2(SCOC)C(=O)N1C.
What is the InChIKey of (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane?
The InChIKey is HFPQCHUHWPEEHW-LFSTUVPMSA-N. The full InChI is InChI=1S/C27H29N3O3S2.17CH4/c1-4-34-23-22(31)30-24-26(20-11-7-8-12-21(20)28-24,19-14-13-17-9-5-6-10-18(17)19)15-27(30,35-16-33-3)25(32)29(23)2;;;;;;;;;;;;;;;;;/h5-12,14,23-24,28H,4,13,15-16H2,1-3H3;17*1H4/t23-,24+,26-,27-;;;;;;;;;;;;;;;;;/m0................./s1.
What are the key properties of (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane?
(1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane has a molecular weight of 780.41 g/mol, XLogP of 14.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,9S)-4-ethylsulfanyl-9-(3H-inden-1-yl)-7-(methoxymethylsulfanyl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione;methane is sourced from PubChem (CID 158464740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).