(15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide

C35H40N4O3S — CID 174171316

IUPAC(15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cncc(c1)C1Cc3cc(C(C)(C)C)ccc3[C@@H](O2)[C@H]1CC(C)C
InChIInChI=1S/C35H40N4O3S/c1-20(2)13-29-28-16-23-14-25(35(5,6)7)11-12-27(23)33(29)42-31-17-30(32-21(3)9-8-10-22(32)4)37-34(38-31)39-43(40,41)26-15-24(28)18-36-19-26/h8-12,14-15,17-20,28-29,33H,13,16H2,1-7H3,(H,37,38,39)/t28?,29-,33+/m0/s1
InChIKeyGVTGOICUNBJOCU-LMALLOCISA-N
MW596.80 g/mol
LogP7.69
Rot. Bonds3

About (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide

(15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide (PubChem CID 174171316) has the molecular formula C35H40N4O3S and a molecular weight of 596.80 g/mol. Its IUPAC name is (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide.

Molecular Properties

Compound Name(15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide
PubChem CID174171316
Molecular FormulaC35H40N4O3S
Molecular Weight596.80 g/mol
Exact Mass596.28
IUPAC Name(15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cncc(c1)C1Cc3cc(C(C)(C)C)ccc3[C@@H](O2)[C@H]1CC(C)C
InChIInChI=1S/C35H40N4O3S/c1-20(2)13-29-28-16-23-14-25(35(5,6)7)11-12-27(23)33(29)42-31-17-30(32-21(3)9-8-10-22(32)4)37-34(38-31)39-43(40,41)26-15-24(28)18-36-19-26/h8-12,14-15,17-20,28-29,33H,13,16H2,1-7H3,(H,37,38,39)/t28?,29-,33+/m0/s1
InChIKeyGVTGOICUNBJOCU-LMALLOCISA-N
XLogP7.69
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide?
The IUPAC name of (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide (CID 174171316) is (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide.
What is the SMILES notation for (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide?
The canonical SMILES for (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cncc(c1)C1Cc3cc(C(C)(C)C)ccc3[C@@H](O2)[C@H]1CC(C)C.
What is the InChIKey of (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide?
The InChIKey is GVTGOICUNBJOCU-LMALLOCISA-N. The full InChI is InChI=1S/C35H40N4O3S/c1-20(2)13-29-28-16-23-14-25(35(5,6)7)11-12-27(23)33(29)42-31-17-30(32-21(3)9-8-10-22(32)4)37-34(38-31)39-43(40,41)26-15-24(28)18-36-19-26/h8-12,14-15,17-20,28-29,33H,13,16H2,1-7H3,(H,37,38,39)/t28?,29-,33+/m0/s1.
What are the key properties of (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide?
(15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide has a molecular weight of 596.80 g/mol, XLogP of 7.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,23S)-19-tert-butyl-11-(2,6-dimethylphenyl)-23-(2-methylpropyl)-14-oxa-7λ6-thia-4,8,10,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24),16(21),17,19-nonaene 7,7-dioxide is sourced from PubChem (CID 174171316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).