N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide

C131H230N2O72 — CID 25223746

IUPACN,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide
SMILESCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OCCNC(=O)CC(=O)NCCO[C@H]7[C@H]8O[C@H]9[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%10[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%11[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%12[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%13[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%14[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]([C@@H]7OC)[C@@H](COC)O8)O[C@@H]%14COC)O[C@@H]%13COC)O[C@@H]%12COC)O[C@@H]%11COC)O[C@@H]%10COC)O[C@@H]9COC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
InChIInChI=1S/C131H230N2O72/c1-136-46-60-76-90(150-15)104(164-29)120(178-60)194-80-64(50-140-5)182-124(108(168-33)94(80)154-19)198-84-68(54-144-9)186-128(112(172-37)98(84)158-23)202-88-72(58-148-13)190-130(204-86-70(56-146-11)188-126(114(174-39)100(86)160-25)200-82-66(52-142-7)184-122(110(170-35)96(82)156-21)196-78-62(48-138-3)180-118(192-76)106(166-31)92(78)152-17)116(102(88)162-27)176-43-41-132-74(134)45-75(135)133-42-44-177-117-103(163-28)89-73(59-149-14)191-131(117)205-87-71(57-147-12)189-127(115(175-40)101(87)161-26)201-83-67(53-143-8)185-123(111(171-36)97(83)157-22)197-79-63(49-139-4)181-119(107(167-32)93(79)153-18)193-77-61(47-137-2)179-121(105(165-30)91(77)151-16)195-81-65(51-141-6)183-125(109(169-34)95(81)155-20)199-85-69(55-145-10)187-129(203-89)113(173-38)99(85)159-24/h60-73,76-131H,41-59H2,1-40H3,(H,132,134)(H,133,135)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-/m1/s1
InChIKeyLLEVFZOEFNUSAM-KBODQUBYSA-N
MW2985.22 g/mol
LogP-4.61
Rot. Bonds64

About N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide

N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide (PubChem CID 25223746) has the molecular formula C131H230N2O72 and a molecular weight of 2985.22 g/mol. Its IUPAC name is N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide
PubChem CID25223746
Molecular FormulaC131H230N2O72
Molecular Weight2985.22 g/mol
Exact Mass2983.44
IUPAC NameN,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide
SMILESCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OCCNC(=O)CC(=O)NCCO[C@H]7[C@H]8O[C@H]9[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%10[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%11[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%12[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%13[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%14[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]([C@@H]7OC)[C@@H](COC)O8)O[C@@H]%14COC)O[C@@H]%13COC)O[C@@H]%12COC)O[C@@H]%11COC)O[C@@H]%10COC)O[C@@H]9COC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
InChIInChI=1S/C131H230N2O72/c1-136-46-60-76-90(150-15)104(164-29)120(178-60)194-80-64(50-140-5)182-124(108(168-33)94(80)154-19)198-84-68(54-144-9)186-128(112(172-37)98(84)158-23)202-88-72(58-148-13)190-130(204-86-70(56-146-11)188-126(114(174-39)100(86)160-25)200-82-66(52-142-7)184-122(110(170-35)96(82)156-21)196-78-62(48-138-3)180-118(192-76)106(166-31)92(78)152-17)116(102(88)162-27)176-43-41-132-74(134)45-75(135)133-42-44-177-117-103(163-28)89-73(59-149-14)191-131(117)205-87-71(57-147-12)189-127(115(175-40)101(87)161-26)201-83-67(53-143-8)185-123(111(171-36)97(83)157-22)197-79-63(49-139-4)181-119(107(167-32)93(79)153-18)193-77-61(47-137-2)179-121(105(165-30)91(77)151-16)195-81-65(51-141-6)183-125(109(169-34)95(81)155-20)199-85-69(55-145-10)187-129(203-89)113(173-38)99(85)159-24/h60-73,76-131H,41-59H2,1-40H3,(H,132,134)(H,133,135)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-/m1/s1
InChIKeyLLEVFZOEFNUSAM-KBODQUBYSA-N
XLogP-4.61
TPSA704.30 Ų
H-Bond Donors2
H-Bond Acceptors72
Rotatable Bonds64
Heavy Atoms205
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002985.22
LogP ≤ 5-4.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1072

Analyze N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide?
The IUPAC name of N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide (CID 25223746) is N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide.
What is the SMILES notation for N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide?
The canonical SMILES for N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide is COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OCCNC(=O)CC(=O)NCCO[C@H]7[C@H]8O[C@H]9[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%10[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%11[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%12[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%13[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%14[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]([C@@H]7OC)[C@@H](COC)O8)O[C@@H]%14COC)O[C@@H]%13COC)O[C@@H]%12COC)O[C@@H]%11COC)O[C@@H]%10COC)O[C@@H]9COC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC.
What is the InChIKey of N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide?
The InChIKey is LLEVFZOEFNUSAM-KBODQUBYSA-N. The full InChI is InChI=1S/C131H230N2O72/c1-136-46-60-76-90(150-15)104(164-29)120(178-60)194-80-64(50-140-5)182-124(108(168-33)94(80)154-19)198-84-68(54-144-9)186-128(112(172-37)98(84)158-23)202-88-72(58-148-13)190-130(204-86-70(56-146-11)188-126(114(174-39)100(86)160-25)200-82-66(52-142-7)184-122(110(170-35)96(82)156-21)196-78-62(48-138-3)180-118(192-76)106(166-31)92(78)152-17)116(102(88)162-27)176-43-41-132-74(134)45-75(135)133-42-44-177-117-103(163-28)89-73(59-149-14)191-131(117)205-87-71(57-147-12)189-127(115(175-40)101(87)161-26)201-83-67(53-143-8)185-123(111(171-36)97(83)157-22)197-79-63(49-139-4)181-119(107(167-32)93(79)153-18)193-77-61(47-137-2)179-121(105(165-30)91(77)151-16)195-81-65(51-141-6)183-125(109(169-34)95(81)155-20)199-85-69(55-145-10)187-129(203-89)113(173-38)99(85)159-24/h60-73,76-131H,41-59H2,1-40H3,(H,132,134)(H,133,135)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-/m1/s1.
What are the key properties of N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide?
N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide has a molecular weight of 2985.22 g/mol, XLogP of -4.61, 64 rotatable bonds, 2 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,40,41,42,43,44,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-39-yl]oxy]ethyl]propanediamide is sourced from PubChem (CID 25223746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).