1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide

C108H176N6O72 — CID 177444717

IUPAC1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide
SMILESCC(C)CC(NC(=O)c1ccc(C(=O)NC(CC(C)C)C(=O)NCCNCC2OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC2C(O)C3O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)cc1)C(=O)NCCNCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C108H176N6O72/c1-29(2)13-33(93(157)111-11-9-109-15-35-77-49(127)63(141)95(159-35)175-79-37(17-115)163-99(67(145)53(79)131)179-83-41(21-119)167-103(71(149)57(83)135)183-87-45(25-123)171-107(75(153)61(87)139)185-89-47(27-125)169-105(73(151)59(89)137)181-85-43(23-121)165-101(69(147)55(85)133)177-81-39(19-117)161-97(173-77)65(143)51(81)129)113-91(155)31-5-7-32(8-6-31)92(156)114-34(14-30(3)4)94(158)112-12-10-110-16-36-78-50(128)64(142)96(160-36)176-80-38(18-116)164-100(68(146)54(80)132)180-84-42(22-120)168-104(72(150)58(84)136)184-88-46(26-124)172-108(76(154)62(88)140)186-90-48(28-126)170-106(74(152)60(90)138)182-86-44(24-122)166-102(70(148)56(86)134)178-82-40(20-118)162-98(174-78)66(144)52(82)130/h5-8,29-30,33-90,95-110,115-154H,9-28H2,1-4H3,(H,111,157)(H,112,158)(H,113,155)(H,114,156)
InChIKeyAIEKMDYECFQFEH-UHFFFAOYSA-N
MW2710.57 g/mol
LogP-29.03
Rot. Bonds32

About 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 177444717) has the molecular formula C108H176N6O72 and a molecular weight of 2710.57 g/mol. Its IUPAC name is 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide
PubChem CID177444717
Molecular FormulaC108H176N6O72
Molecular Weight2710.57 g/mol
Exact Mass2709.03
IUPAC Name1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide
SMILESCC(C)CC(NC(=O)c1ccc(C(=O)NC(CC(C)C)C(=O)NCCNCC2OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC2C(O)C3O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)cc1)C(=O)NCCNCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C108H176N6O72/c1-29(2)13-33(93(157)111-11-9-109-15-35-77-49(127)63(141)95(159-35)175-79-37(17-115)163-99(67(145)53(79)131)179-83-41(21-119)167-103(71(149)57(83)135)183-87-45(25-123)171-107(75(153)61(87)139)185-89-47(27-125)169-105(73(151)59(89)137)181-85-43(23-121)165-101(69(147)55(85)133)177-81-39(19-117)161-97(173-77)65(143)51(81)129)113-91(155)31-5-7-32(8-6-31)92(156)114-34(14-30(3)4)94(158)112-12-10-110-16-36-78-50(128)64(142)96(160-36)176-80-38(18-116)164-100(68(146)54(80)132)180-84-42(22-120)168-104(72(150)58(84)136)184-88-46(26-124)172-108(76(154)62(88)140)186-90-48(28-126)170-106(74(152)60(90)138)182-86-44(24-122)166-102(70(148)56(86)134)178-82-40(20-118)162-98(174-78)66(144)52(82)130/h5-8,29-30,33-90,95-110,115-154H,9-28H2,1-4H3,(H,111,157)(H,112,158)(H,113,155)(H,114,156)
InChIKeyAIEKMDYECFQFEH-UHFFFAOYSA-N
XLogP-29.03
TPSA1208.10 Ų
H-Bond Donors46
H-Bond Acceptors74
Rotatable Bonds32
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002710.57
LogP ≤ 5-29.03
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1074

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide (CID 177444717) is 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide is CC(C)CC(NC(=O)c1ccc(C(=O)NC(CC(C)C)C(=O)NCCNCC2OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC2C(O)C3O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)cc1)C(=O)NCCNCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.
What is the InChIKey of 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is AIEKMDYECFQFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H176N6O72/c1-29(2)13-33(93(157)111-11-9-109-15-35-77-49(127)63(141)95(159-35)175-79-37(17-115)163-99(67(145)53(79)131)179-83-41(21-119)167-103(71(149)57(83)135)183-87-45(25-123)171-107(75(153)61(87)139)185-89-47(27-125)169-105(73(151)59(89)137)181-85-43(23-121)165-101(69(147)55(85)133)177-81-39(19-117)161-97(173-77)65(143)51(81)129)113-91(155)31-5-7-32(8-6-31)92(156)114-34(14-30(3)4)94(158)112-12-10-110-16-36-78-50(128)64(142)96(160-36)176-80-38(18-116)164-100(68(146)54(80)132)180-84-42(22-120)168-104(72(150)58(84)136)184-88-46(26-124)172-108(76(154)62(88)140)186-90-48(28-126)170-106(74(152)60(90)138)182-86-44(24-122)166-102(70(148)56(86)134)178-82-40(20-118)162-98(174-78)66(144)52(82)130/h5-8,29-30,33-90,95-110,115-154H,9-28H2,1-4H3,(H,111,157)(H,112,158)(H,113,155)(H,114,156).
What are the key properties of 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 2710.57 g/mol, XLogP of -29.03, 32 rotatable bonds, 46 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-methyl-1-oxo-1-[2-[[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]methylamino]ethylamino]pentan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 177444717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).