1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C132H163N37O27 — CID 167618006

IUPAC1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(C)=O)cc(OCCCC(=O)[C@@H](N)C(C)C)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOC(=O)[C@@H](N)C(C)C)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO[C@H]3[C@@H](OC)O[C@H](CO)[C@@H](O)[C@@H]3O)c21
InChIInChI=1S/C45H56N12O12.C44H54N12O7.C43H53N13O8/c1-7-56-29(16-23(3)52-56)41(63)50-44-48-27-18-25(39(46)61)20-31(65-5)34(27)54(44)12-9-10-13-55-35-28(49-45(55)51-42(64)30-17-24(4)53-57(30)8-2)19-26(40(47)62)21-32(35)67-14-11-15-68-38-37(60)36(59)33(22-58)69-43(38)66-6;1-9-55-32(18-25(5)51-55)41(60)49-43-48-31-21-29(40(46)59)23-35(62-8)38(31)53(43)15-11-12-16-54-39-30(47-44(54)50-42(61)33-19-26(6)52-56(33)10-2)20-28(27(7)57)22-36(39)63-17-13-14-34(58)37(45)24(3)4;1-8-55-30(17-24(5)51-55)39(59)49-42-47-28-19-26(37(45)57)21-32(62-7)35(28)53(42)13-10-11-14-54-36-29(48-43(54)50-40(60)31-18-25(6)52-56(31)9-2)20-27(38(46)58)22-33(36)63-15-12-16-64-41(61)34(44)23(3)4/h9-10,16-21,33,36-38,43,58-60H,7-8,11-15,22H2,1-6H3,(H2,46,61)(H2,47,62)(H,48,50,63)(H,49,51,64);11-12,18-24,37H,9-10,13-17,45H2,1-8H3,(H2,46,59)(H,47,50,61)(H,48,49,60);10-11,17-23,34H,8-9,12-16,44H2,1-7H3,(H2,45,57)(H2,46,58)(H,47,49,59)(H,48,50,60)/b10-9+;12-11+;11-10+/t33-,36-,37+,38-,43+;37-;34-/m100/s1
InChIKeyMALJSLJKCIGMKV-FNLKQJBFSA-N
MW2699.99 g/mol
LogP10.56
Rot. Bonds61

About 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 167618006) has the molecular formula C132H163N37O27 and a molecular weight of 2699.99 g/mol. Its IUPAC name is 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
PubChem CID167618006
Molecular FormulaC132H163N37O27
Molecular Weight2699.99 g/mol
Exact Mass2698.25
IUPAC Name1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(C)=O)cc(OCCCC(=O)[C@@H](N)C(C)C)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOC(=O)[C@@H](N)C(C)C)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO[C@H]3[C@@H](OC)O[C@H](CO)[C@@H](O)[C@@H]3O)c21
InChIInChI=1S/C45H56N12O12.C44H54N12O7.C43H53N13O8/c1-7-56-29(16-23(3)52-56)41(63)50-44-48-27-18-25(39(46)61)20-31(65-5)34(27)54(44)12-9-10-13-55-35-28(49-45(55)51-42(64)30-17-24(4)53-57(30)8-2)19-26(40(47)62)21-32(35)67-14-11-15-68-38-37(60)36(59)33(22-58)69-43(38)66-6;1-9-55-32(18-25(5)51-55)41(60)49-43-48-31-21-29(40(46)59)23-35(62-8)38(31)53(43)15-11-12-16-54-39-30(47-44(54)50-42(61)33-19-26(6)52-56(33)10-2)20-28(27(7)57)22-36(39)63-17-13-14-34(58)37(45)24(3)4;1-8-55-30(17-24(5)51-55)39(59)49-42-47-28-19-26(37(45)57)21-32(62-7)35(28)53(42)13-10-11-14-54-36-29(48-43(54)50-40(60)31-18-25(6)52-56(31)9-2)20-27(38(46)58)22-33(36)63-15-12-16-64-41(61)34(44)23(3)4/h9-10,16-21,33,36-38,43,58-60H,7-8,11-15,22H2,1-6H3,(H2,46,61)(H2,47,62)(H,48,50,63)(H,49,51,64);11-12,18-24,37H,9-10,13-17,45H2,1-8H3,(H2,46,59)(H,47,50,61)(H,48,49,60);10-11,17-23,34H,8-9,12-16,44H2,1-7H3,(H2,45,57)(H2,46,58)(H,47,49,59)(H,48,50,60)/b10-9+;12-11+;11-10+/t33-,36-,37+,38-,43+;37-;34-/m100/s1
InChIKeyMALJSLJKCIGMKV-FNLKQJBFSA-N
XLogP10.56
TPSA860.13 Ų
H-Bond Donors16
H-Bond Acceptors53
Rotatable Bonds61
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002699.99
LogP ≤ 510.56
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131999962
1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 170571030
1-[(E)-4-[7-bromo-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 131986564
1-[4-[7-bromo-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 175142773
1-[(E)-4-[7-[3-(3-aminopropanoylamino)propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 167379883
1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 164587876
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175827805
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formaldehyde;methanol
CID 145380540
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986640
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)benzimidazole-5-carboxamide
CID 131999993
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide
CID 145380428

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 167618006) is 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(C)=O)cc(OCCCC(=O)[C@@H](N)C(C)C)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOC(=O)[C@@H](N)C(C)C)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO[C@H]3[C@@H](OC)O[C@H](CO)[C@@H](O)[C@@H]3O)c21.
What is the InChIKey of 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is MALJSLJKCIGMKV-FNLKQJBFSA-N. The full InChI is InChI=1S/C45H56N12O12.C44H54N12O7.C43H53N13O8/c1-7-56-29(16-23(3)52-56)41(63)50-44-48-27-18-25(39(46)61)20-31(65-5)34(27)54(44)12-9-10-13-55-35-28(49-45(55)51-42(64)30-17-24(4)53-57(30)8-2)19-26(40(47)62)21-32(35)67-14-11-15-68-38-37(60)36(59)33(22-58)69-43(38)66-6;1-9-55-32(18-25(5)51-55)41(60)49-43-48-31-21-29(40(46)59)23-35(62-8)38(31)53(43)15-11-12-16-54-39-30(47-44(54)50-42(61)33-19-26(6)52-56(33)10-2)20-28(27(7)57)22-36(39)63-17-13-14-34(58)37(45)24(3)4;1-8-55-30(17-24(5)51-55)39(59)49-42-47-28-19-26(37(45)57)21-32(62-7)35(28)53(42)13-10-11-14-54-36-29(48-43(54)50-40(60)31-18-25(6)52-56(31)9-2)20-27(38(46)58)22-33(36)63-15-12-16-64-41(61)34(44)23(3)4/h9-10,16-21,33,36-38,43,58-60H,7-8,11-15,22H2,1-6H3,(H2,46,61)(H2,47,62)(H,48,50,63)(H,49,51,64);11-12,18-24,37H,9-10,13-17,45H2,1-8H3,(H2,46,59)(H,47,50,61)(H,48,49,60);10-11,17-23,34H,8-9,12-16,44H2,1-7H3,(H2,45,57)(H2,46,58)(H,47,49,59)(H,48,50,60)/b10-9+;12-11+;11-10+/t33-,36-,37+,38-,43+;37-;34-/m100/s1.
What are the key properties of 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 2699.99 g/mol, XLogP of 10.56, 61 rotatable bonds, 16 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl (2S)-2-amino-3-methylbutanoate;1-[(E)-4-[5-carbamoyl-7-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 167618006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).