N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen

C60H72N12O3S — CID 142535888

IUPACN-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen
SMILESCC.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCCCCNC(=O)c2ccc3c(c2)nc(-c2cc(-c4cncn4C)nc4ccccc24)n3-c2ccc3c(c2)CCC(=O)N3)N=C(c2ccc(CCCC)cc2)c2c1sc(C)c2C.[H][H].[H][H].[H][H]
InChIInChI=1S/C58H60N12O3S.C2H6.3H2/c1-6-7-13-37-16-18-38(19-17-37)54-53-34(2)35(3)74-58(53)69(36(4)59)55(60)48(66-54)31-52(72)62-26-11-8-12-27-63-57(73)40-20-24-49-46(29-40)67-56(70(49)41-22-23-44-39(28-41)21-25-51(71)65-44)43-30-47(50-32-61-33-68(50)5)64-45-15-10-9-14-42(43)45;1-2;;;/h9-10,14-20,22-24,28-30,32-33,48,59-60H,6-8,11-13,21,25-27,31H2,1-5H3,(H,62,72)(H,63,73)(H,65,71);1-2H3;3*1H/b59-36+,60-55+;;;;/t48-;;;;/m0..../s1
InChIKeyWWDJGVHAYGUKQA-BQOCJDQNSA-N
MW1041.38 g/mol
LogP12.42
Rot. Bonds16

About N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen

N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen (PubChem CID 142535888) has the molecular formula C60H72N12O3S and a molecular weight of 1041.38 g/mol. Its IUPAC name is N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen
PubChem CID142535888
Molecular FormulaC60H72N12O3S
Molecular Weight1041.38 g/mol
Exact Mass1040.56
IUPAC NameN-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen
SMILESCC.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCCCCNC(=O)c2ccc3c(c2)nc(-c2cc(-c4cncn4C)nc4ccccc24)n3-c2ccc3c(c2)CCC(=O)N3)N=C(c2ccc(CCCC)cc2)c2c1sc(C)c2C.[H][H].[H][H].[H][H]
InChIInChI=1S/C58H60N12O3S.C2H6.3H2/c1-6-7-13-37-16-18-38(19-17-37)54-53-34(2)35(3)74-58(53)69(36(4)59)55(60)48(66-54)31-52(72)62-26-11-8-12-27-63-57(73)40-20-24-49-46(29-40)67-56(70(49)41-22-23-44-39(28-41)21-25-51(71)65-44)43-30-47(50-32-61-33-68(50)5)64-45-15-10-9-14-42(43)45;1-2;;;/h9-10,14-20,22-24,28-30,32-33,48,59-60H,6-8,11-13,21,25-27,31H2,1-5H3,(H,62,72)(H,63,73)(H,65,71);1-2H3;3*1H/b59-36+,60-55+;;;;/t48-;;;;/m0..../s1
InChIKeyWWDJGVHAYGUKQA-BQOCJDQNSA-N
XLogP12.42
TPSA199.13 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.38
LogP ≤ 512.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen with MolForge

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Related Compounds

4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide
CID 44524105
N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide
CID 44529323
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-quinolin-7-ylethanone
CID 124037256
1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044547
N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide
CID 118463965
2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123356602
US11787802, Example 17
CID 137525580
US11401256, Example 2
CID 137530761
US11401256, Example 4
CID 137531984
US11401256, Example C
CID 137532066
US11401256, Example A
CID 137532071
US11401256, Example B
CID 148558298

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen?
The IUPAC name of N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen (CID 142535888) is N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen is CC.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCCCCNC(=O)c2ccc3c(c2)nc(-c2cc(-c4cncn4C)nc4ccccc24)n3-c2ccc3c(c2)CCC(=O)N3)N=C(c2ccc(CCCC)cc2)c2c1sc(C)c2C.[H][H].[H][H].[H][H].
What is the InChIKey of N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen?
The InChIKey is WWDJGVHAYGUKQA-BQOCJDQNSA-N. The full InChI is InChI=1S/C58H60N12O3S.C2H6.3H2/c1-6-7-13-37-16-18-38(19-17-37)54-53-34(2)35(3)74-58(53)69(36(4)59)55(60)48(66-54)31-52(72)62-26-11-8-12-27-63-57(73)40-20-24-49-46(29-40)67-56(70(49)41-22-23-44-39(28-41)21-25-51(71)65-44)43-30-47(50-32-61-33-68(50)5)64-45-15-10-9-14-42(43)45;1-2;;;/h9-10,14-20,22-24,28-30,32-33,48,59-60H,6-8,11-13,21,25-27,31H2,1-5H3,(H,62,72)(H,63,73)(H,65,71);1-2H3;3*1H/b59-36+,60-55+;;;;/t48-;;;;/m0..../s1.
What are the key properties of N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen?
N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen has a molecular weight of 1041.38 g/mol, XLogP of 12.42, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 142535888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).