(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide

C79H87N21O18S3 — CID 155481710

IUPAC(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H]3CCC(Cc4cnc([C@@H]5OCCC[C@@H]5S(=O)(=O)Nc5nnc(-c6cccc(OC)n6)n5-c5c(OC)cccc5OC)nc4)O[C@H]3C3=NC=C(CC4CC[C@H](S(=O)(=O)Nc5nnc(-c6cccc(OC)n6)n5-c5c(OC)cccc5OC)[C@@H](c5ncc(C)cn5)O4)CN3C)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C79H87N21O18S3/c1-45-39-80-72(81-40-45)69-60(120(103,104)95-78-92-89-74(51-20-13-30-63(86-51)114-10)99(78)66-55(109-5)24-16-25-56(66)110-6)34-32-49(117-69)38-47-43-84-76(97(2)44-47)70-61(121(105,106)96-79-93-90-75(52-21-14-31-64(87-52)115-11)100(79)67-57(111-7)26-17-27-58(67)112-8)35-33-48(118-70)37-46-41-82-71(83-42-46)68-59(28-18-36-116-68)119(101,102)94-77-91-88-73(50-19-12-29-62(85-50)113-9)98(77)65-53(107-3)22-15-23-54(65)108-4/h12-17,19-27,29-31,39-43,48-49,59-61,68-70H,18,28,32-38,44H2,1-11H3,(H,91,94)(H,92,95)(H,93,96)/t48?,49?,59-,60-,61+,68+,69-,70+/m0/s1
InChIKeyBNPIXFJYQORXJN-ZJEMLNFJSA-N
MW1714.89 g/mol
LogP8.49
Rot. Bonds31

About (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide

(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide (PubChem CID 155481710) has the molecular formula C79H87N21O18S3 and a molecular weight of 1714.89 g/mol. Its IUPAC name is (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide.

Molecular Properties

Compound Name(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
PubChem CID155481710
Molecular FormulaC79H87N21O18S3
Molecular Weight1714.89 g/mol
Exact Mass1713.57
IUPAC Name(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H]3CCC(Cc4cnc([C@@H]5OCCC[C@@H]5S(=O)(=O)Nc5nnc(-c6cccc(OC)n6)n5-c5c(OC)cccc5OC)nc4)O[C@H]3C3=NC=C(CC4CC[C@H](S(=O)(=O)Nc5nnc(-c6cccc(OC)n6)n5-c5c(OC)cccc5OC)[C@@H](c5ncc(C)cn5)O4)CN3C)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C79H87N21O18S3/c1-45-39-80-72(81-40-45)69-60(120(103,104)95-78-92-89-74(51-20-13-30-63(86-51)114-10)99(78)66-55(109-5)24-16-25-56(66)110-6)34-32-49(117-69)38-47-43-84-76(97(2)44-47)70-61(121(105,106)96-79-93-90-75(52-21-14-31-64(87-52)115-11)100(79)67-57(111-7)26-17-27-58(67)112-8)35-33-48(118-70)37-46-41-82-71(83-42-46)68-59(28-18-36-116-68)119(101,102)94-77-91-88-73(50-19-12-29-62(85-50)113-9)98(77)65-53(107-3)22-15-23-54(65)108-4/h12-17,19-27,29-31,39-43,48-49,59-61,68-70H,18,28,32-38,44H2,1-11H3,(H,91,94)(H,92,95)(H,93,96)/t48?,49?,59-,60-,61+,68+,69-,70+/m0/s1
InChIKeyBNPIXFJYQORXJN-ZJEMLNFJSA-N
XLogP8.49
TPSA447.23 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds31
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001714.89
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

Analyze (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
The IUPAC name of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide (CID 155481710) is (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide.
What is the SMILES notation for (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
The canonical SMILES for (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H]3CCC(Cc4cnc([C@@H]5OCCC[C@@H]5S(=O)(=O)Nc5nnc(-c6cccc(OC)n6)n5-c5c(OC)cccc5OC)nc4)O[C@H]3C3=NC=C(CC4CC[C@H](S(=O)(=O)Nc5nnc(-c6cccc(OC)n6)n5-c5c(OC)cccc5OC)[C@@H](c5ncc(C)cn5)O4)CN3C)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
The InChIKey is BNPIXFJYQORXJN-ZJEMLNFJSA-N. The full InChI is InChI=1S/C79H87N21O18S3/c1-45-39-80-72(81-40-45)69-60(120(103,104)95-78-92-89-74(51-20-13-30-63(86-51)114-10)99(78)66-55(109-5)24-16-25-56(66)110-6)34-32-49(117-69)38-47-43-84-76(97(2)44-47)70-61(121(105,106)96-79-93-90-75(52-21-14-31-64(87-52)115-11)100(79)67-57(111-7)26-17-27-58(67)112-8)35-33-48(118-70)37-46-41-82-71(83-42-46)68-59(28-18-36-116-68)119(101,102)94-77-91-88-73(50-19-12-29-62(85-50)113-9)98(77)65-53(107-3)22-15-23-54(65)108-4/h12-17,19-27,29-31,39-43,48-49,59-61,68-70H,18,28,32-38,44H2,1-11H3,(H,91,94)(H,92,95)(H,93,96)/t48?,49?,59-,60-,61+,68+,69-,70+/m0/s1.
What are the key properties of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide has a molecular weight of 1714.89 g/mol, XLogP of 8.49, 31 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide is sourced from PubChem (CID 155481710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).