About N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (PubChem CID 167555802) has the molecular formula C128H210Br2N18O31
and a molecular weight of 2656.99 g/mol. Its IUPAC name is N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide.
Frequently Asked Questions
What is the IUPAC name of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?
The IUPAC name of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (CID 167555802) is N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?
The canonical SMILES for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide is CC[C@@H]1CC(C(=O)CCCNCc2ccc(CN3CCCNCCCCCCNCC3)c(Br)c2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(=O)Cn2cc(COCCOCCOCCOCCOCc3cn(CC(=O)NC4C(O[C@@H](CC5CCCCC5)C(=O)N5CCC5)[C@@H](O)[C@H](CO)O[C@H]4O[C@@H]4CC(C(=O)CCCNCc5ccc(CN6CCCNCCCCCCNCC6)c(Br)c5)C[C@@H](CC)C4O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)C1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?
The InChIKey is CZMXWLMHFXTBKP-KSTCWPSCSA-N. The full InChI is InChI=1S/C128H210Br2N18O31/c1-5-89-67-93(99(151)31-21-41-135-71-87-33-35-91(97(129)63-87)73-143-47-23-43-131-37-17-7-9-19-39-133-45-53-143)69-101(119(89)178-127-117(161)115(159)111(155)83(3)170-127)174-125-109(121(113(157)105(79-149)176-125)172-103(123(163)145-49-25-50-145)65-85-27-13-11-14-28-85)137-107(153)77-147-75-95(139-141-147)81-168-61-59-166-57-55-165-56-58-167-60-62-169-82-96-76-148(142-140-96)78-108(154)138-110-122(173-104(124(164)146-51-26-52-146)66-86-29-15-12-16-30-86)114(158)106(80-150)177-126(110)175-102-70-94(68-90(6-2)120(102)179-128-118(162)116(160)112(156)84(4)171-128)100(152)32-22-42-136-72-88-34-36-92(98(130)64-88)74-144-48-24-44-132-38-18-8-10-20-40-134-46-54-144/h33-36,63-64,75-76,83-86,89-90,93-94,101-106,109-122,125-128,131-136,149-150,155-162H,5-32,37-62,65-74,77-82H2,1-4H3,(H,137,153)(H,138,154)/t83?,84?,89-,90-,93?,94?,101-,102-,103+,104+,105+,106+,109?,110?,111-,112-,113+,114+,115+,116+,117?,118?,119?,120?,121?,122?,125-,126-,127+,128+/m1/s1.
What are the key properties of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?
N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide has a molecular weight of 2656.99 g/mol, XLogP of 5.45, 62 rotatable bonds, 18 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[4-[[3-bromo-4-(1,4,8-triazacyclotetradec-4-ylmethyl)phenyl]methylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide is sourced from PubChem (CID 167555802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).