tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate

C40H50N4O7S — CID 159039502

IUPACtert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1
InChIInChI=1S/C40H50N4O7S/c1-25-19-33(52(49,50)44(5)6)16-17-34(25)28-11-7-26(8-12-28)20-31(38(47)42-32-15-18-35-30(21-32)23-37(46)43-35)22-36(45)29-13-9-27(10-14-29)24-41-39(48)51-40(2,3)4/h7-8,11-12,15-19,21,27,29,31H,9-10,13-14,20,22-24H2,1-6H3,(H,41,48)(H,42,47)(H,43,46)/t27?,29?,31-/m1/s1
InChIKeyJVWJWRHUAOOBMI-VCMQYIETSA-N
MW730.93 g/mol
LogP6.49
Rot. Bonds12

About tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate (PubChem CID 159039502) has the molecular formula C40H50N4O7S and a molecular weight of 730.93 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate
PubChem CID159039502
Molecular FormulaC40H50N4O7S
Molecular Weight730.93 g/mol
Exact Mass730.34
IUPAC Nametert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1
InChIInChI=1S/C40H50N4O7S/c1-25-19-33(52(49,50)44(5)6)16-17-34(25)28-11-7-26(8-12-28)20-31(38(47)42-32-15-18-35-30(21-32)23-37(46)43-35)22-36(45)29-13-9-27(10-14-29)24-41-39(48)51-40(2,3)4/h7-8,11-12,15-19,21,27,29,31H,9-10,13-14,20,22-24H2,1-6H3,(H,41,48)(H,42,47)(H,43,46)/t27?,29?,31-/m1/s1
InChIKeyJVWJWRHUAOOBMI-VCMQYIETSA-N
XLogP6.49
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.93
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[(3R)-3-[[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate
CID 158233942
tert-butyl N-[[4-[(3R)-4-[(4-chloro-2-oxo-1,3-dihydroindol-6-yl)amino]-3-[[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate
CID 158358331
(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
tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 158863260
tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 160785460
tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 160785459
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide
CID 158677919
[4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122459225
6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid
CID 162230487
tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 161142508
tert-butyl 4-[[3-methyl-4-[4-[(2R)-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 147828580
tert-butyl 4-[2-[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]piperidine-1-carboxylate
CID 159060513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate (CID 159039502) is tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate is Cc1cc(S(=O)(=O)N(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1.
What is the InChIKey of tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate?
The InChIKey is JVWJWRHUAOOBMI-VCMQYIETSA-N. The full InChI is InChI=1S/C40H50N4O7S/c1-25-19-33(52(49,50)44(5)6)16-17-34(25)28-11-7-26(8-12-28)20-31(38(47)42-32-15-18-35-30(21-32)23-37(46)43-35)22-36(45)29-13-9-27(10-14-29)24-41-39(48)51-40(2,3)4/h7-8,11-12,15-19,21,27,29,31H,9-10,13-14,20,22-24H2,1-6H3,(H,41,48)(H,42,47)(H,43,46)/t27?,29?,31-/m1/s1.
What are the key properties of tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate has a molecular weight of 730.93 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 159039502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).