N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide

C40H54N8O12 — CID 138649257

IUPACN-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCN(CCNC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc5[nH]4)cc3)[nH]c2c1)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C40H54N8O12/c1-47(17-29(51)33(55)35(57)31(53)19-49)13-11-41-39(59)23-7-9-25-27(15-23)45-37(43-25)21-3-5-22(6-4-21)38-44-26-10-8-24(16-28(26)46-38)40(60)42-12-14-48(2)18-30(52)34(56)36(58)32(54)20-50/h3-10,15-16,29-36,49-58H,11-14,17-20H2,1-2H3,(H,41,59)(H,42,60)(H,43,45)(H,44,46)/t29-,30+,31+,32-,33+,34-,35+,36-
InChIKeyDWYPFZBSYYLUIL-QYMNTXMASA-N
MW838.92 g/mol
LogP-3.03
Rot. Bonds22

About N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide

N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138649257) has the molecular formula C40H54N8O12 and a molecular weight of 838.92 g/mol. Its IUPAC name is N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID138649257
Molecular FormulaC40H54N8O12
Molecular Weight838.92 g/mol
Exact Mass838.39
IUPAC NameN-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCN(CCNC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc5[nH]4)cc3)[nH]c2c1)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C40H54N8O12/c1-47(17-29(51)33(55)35(57)31(53)19-49)13-11-41-39(59)23-7-9-25-27(15-23)45-37(43-25)21-3-5-22(6-4-21)38-44-26-10-8-24(16-28(26)46-38)40(60)42-12-14-48(2)18-30(52)34(56)36(58)32(54)20-50/h3-10,15-16,29-36,49-58H,11-14,17-20H2,1-2H3,(H,41,59)(H,42,60)(H,43,45)(H,44,46)/t29-,30+,31+,32-,33+,34-,35+,36-
InChIKeyDWYPFZBSYYLUIL-QYMNTXMASA-N
XLogP-3.03
TPSA324.34 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.92
LogP ≤ 5-3.03
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Analyze N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate
CID 138649532
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[2-[2-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 138649300
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 138649285
N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 156663986
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[7-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]heptyl]benzamide
CID 138649534
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide
CID 138650082
N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[4-[[4-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649311
N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649511
N-(2-hydroxyethyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731266
2-[2-(1H-imidazol-2-yl)phenyl]-N-[2-(methylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 11325864

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide (CID 138649257) is N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide is CN(CCNC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc5[nH]4)cc3)[nH]c2c1)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is DWYPFZBSYYLUIL-QYMNTXMASA-N. The full InChI is InChI=1S/C40H54N8O12/c1-47(17-29(51)33(55)35(57)31(53)19-49)13-11-41-39(59)23-7-9-25-27(15-23)45-37(43-25)21-3-5-22(6-4-21)38-44-26-10-8-24(16-28(26)46-38)40(60)42-12-14-48(2)18-30(52)34(56)36(58)32(54)20-50/h3-10,15-16,29-36,49-58H,11-14,17-20H2,1-2H3,(H,41,59)(H,42,60)(H,43,45)(H,44,46)/t29-,30+,31+,32-,33+,34-,35+,36-.
What are the key properties of N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 838.92 g/mol, XLogP of -3.03, 22 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138649257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).