4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide

C36H46N6O6S — CID 123493450

IUPAC4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESCOC1Nc2ccc(NC(=O)C(Cc3ccc(-c4cc(S(=O)(=O)N5CCOCC5)ccc4C)cc3)NC(=O)C3CCC(CN)CC3)cc2N1
InChIInChI=1S/C36H46N6O6S/c1-23-3-13-29(49(45,46)42-15-17-48-18-16-42)21-30(23)26-8-4-24(5-9-26)19-33(39-34(43)27-10-6-25(22-37)7-11-27)35(44)38-28-12-14-31-32(20-28)41-36(40-31)47-2/h3-5,8-9,12-14,20-21,25,27,33,36,40-41H,6-7,10-11,15-19,22,37H2,1-2H3,(H,38,44)(H,39,43)
InChIKeyFNEJNTXPXRTVLI-UHFFFAOYSA-N
MW690.87 g/mol
LogP3.88
Rot. Bonds11

About 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide (PubChem CID 123493450) has the molecular formula C36H46N6O6S and a molecular weight of 690.87 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
PubChem CID123493450
Molecular FormulaC36H46N6O6S
Molecular Weight690.87 g/mol
Exact Mass690.32
IUPAC Name4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESCOC1Nc2ccc(NC(=O)C(Cc3ccc(-c4cc(S(=O)(=O)N5CCOCC5)ccc4C)cc3)NC(=O)C3CCC(CN)CC3)cc2N1
InChIInChI=1S/C36H46N6O6S/c1-23-3-13-29(49(45,46)42-15-17-48-18-16-42)21-30(23)26-8-4-24(5-9-26)19-33(39-34(43)27-10-6-25(22-37)7-11-27)35(44)38-28-12-14-31-32(20-28)41-36(40-31)47-2/h3-5,8-9,12-14,20-21,25,27,33,36,40-41H,6-7,10-11,15-19,22,37H2,1-2H3,(H,38,44)(H,39,43)
InChIKeyFNEJNTXPXRTVLI-UHFFFAOYSA-N
XLogP3.88
TPSA164.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.87
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 157167623
4-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
tert-butyl N-[[4-[[(2S)-3-[4-(2-methyl-4-pyrrolidin-1-ylsulfonylphenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122494843
4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
CID 123437388
7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 122527879
3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride
CID 122528573
3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 122459803
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3,5-dimethoxy-N-(1-methylpiperidin-4-yl)benzamide;hydrochloride
CID 122528286
4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123780777
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide
CID 148509355
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylbenzamide;hydrochloride
CID 122528232
6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride
CID 122528280

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide (CID 123493450) is 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide is COC1Nc2ccc(NC(=O)C(Cc3ccc(-c4cc(S(=O)(=O)N5CCOCC5)ccc4C)cc3)NC(=O)C3CCC(CN)CC3)cc2N1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is FNEJNTXPXRTVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O6S/c1-23-3-13-29(49(45,46)42-15-17-48-18-16-42)21-30(23)26-8-4-24(5-9-26)19-33(39-34(43)27-10-6-25(22-37)7-11-27)35(44)38-28-12-14-31-32(20-28)41-36(40-31)47-2/h3-5,8-9,12-14,20-21,25,27,33,36,40-41H,6-7,10-11,15-19,22,37H2,1-2H3,(H,38,44)(H,39,43).
What are the key properties of 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 690.87 g/mol, XLogP of 3.88, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[(2-methoxy-2,3-dihydro-1H-benzimidazol-5-yl)amino]-3-[4-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123493450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).