3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide

C116H176N6O74S2 — CID 177418536

About 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide

3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide (PubChem CID 177418536) has the molecular formula C116H176N6O74S2 and a molecular weight of 2902.79 g/mol. Its IUPAC name is 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide
• PubChem CID: 177418536
• Molecular Formula: C116H176N6O74S2
• Molecular Weight: 2902.79 g/mol
• Exact Mass: 2900.96
• IUPAC Name: 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCC(=O)N(CCN(CC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(=O)CCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)CC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)cccc12
• InChI: InChI=1S/C116H176N6O74S2/c1-119(2)41-13-5-11-39-37(41)9-7-15-57(39)197(165,166)117-19-17-59(135)121(23-43-89-61(137)75(151)103(169-43)185-91-45(25-123)173-107(79(155)65(91)141)189-95-49(29-127)177-111(83(159)69(95)145)193-99-53(33-131)181-115(87(163)73(99)149)195-101-55(35-133)179-113(85(161)71(101)147)191-97-51(31-129)175-109(81(157)67(97)143)187-93-47(27-125)171-105(183-89)77(153)63(93)139)21-22-122(60(136)18-20-118-198(167,168)58-16-8-10-38-40(58)12-6-14-42(38)120(3)4)24-44-90-62(138)76(152)104(170-44)186-92-46(26-124)174-108(80(156)66(92)142)190-96-50(30-128)178-112(84(160)70(96)146)194-100-54(34-132)182-116(88(164)74(100)150)196-102-56(36-134)180-114(86(162)72(102)148)192-98-52(32-130)176-110(82(158)68(98)144)188-94-48(28-126)172-106(184-90)78(154)64(94)140/h5-16,43-56,61-118,123-134,137-164H,17-36H2,1-4H3
• InChIKey: ZCVFZGUHAHMYKP-UHFFFAOYSA-N
• XLogP: -26.60
• TPSA: 1207.08 Ų
• H-Bond Donors: 42
• H-Bond Acceptors: 76
• Rotatable Bonds: 31
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2902.79
LogP ≤ 5	-26.60
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	76

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide?

The IUPAC name of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide (CID 177418536) is 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide.

What is the SMILES notation for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide?

The canonical SMILES for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide is CN(C)c1cccc2c(S(=O)(=O)NCCC(=O)N(CCN(CC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(=O)CCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)CC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC3C(O)C4O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)cccc12.

What is the InChIKey of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide?

The InChIKey is ZCVFZGUHAHMYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H176N6O74S2/c1-119(2)41-13-5-11-39-37(41)9-7-15-57(39)197(165,166)117-19-17-59(135)121(23-43-89-61(137)75(151)103(169-43)185-91-45(25-123)173-107(79(155)65(91)141)189-95-49(29-127)177-111(83(159)69(95)145)193-99-53(33-131)181-115(87(163)73(99)149)195-101-55(35-133)179-113(85(161)71(101)147)191-97-51(31-129)175-109(81(157)67(97)143)187-93-47(27-125)171-105(183-89)77(153)63(93)139)21-22-122(60(136)18-20-118-198(167,168)58-16-8-10-38-40(58)12-6-14-42(38)120(3)4)24-44-90-62(138)76(152)104(170-44)186-92-46(26-124)174-108(80(156)66(92)142)190-96-50(30-128)178-112(84(160)70(96)146)194-100-54(34-132)182-116(88(164)74(100)150)196-102-56(36-134)180-114(86(162)72(102)148)192-98-52(32-130)176-110(82(158)68(98)144)188-94-48(28-126)172-106(184-90)78(154)64(94)140/h5-16,43-56,61-118,123-134,137-164H,17-36H2,1-4H3.

What are the key properties of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide?

3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide has a molecular weight of 2902.79 g/mol, XLogP of -26.60, 31 rotatable bonds, 42 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoyl-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]amino]ethyl]-N-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]propanamide is sourced from PubChem (CID 177418536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).