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

C41H50N4O7S — CID 158233942

IUPACtert-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
SMILESCc1cc(S(=O)(=O)NC2CC2)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/C41H50N4O7S/c1-25-19-34(53(50,51)45-32-13-14-32)16-17-35(25)28-9-5-26(6-10-28)20-31(39(48)43-33-15-18-36-30(21-33)23-38(47)44-36)22-37(46)29-11-7-27(8-12-29)24-42-40(49)52-41(2,3)4/h5-6,9-10,15-19,21,27,29,31-32,45H,7-8,11-14,20,22-24H2,1-4H3,(H,42,49)(H,43,48)(H,44,47)/t27?,29?,31-/m1/s1
InChIKeyGESODJOUIOXJNX-VCMQYIETSA-N
MW742.94 g/mol
LogP6.69
Rot. Bonds13

About 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

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 (PubChem CID 158233942) has the molecular formula C41H50N4O7S and a molecular weight of 742.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158233942
Molecular FormulaC41H50N4O7S
Molecular Weight742.94 g/mol
Exact Mass742.34
IUPAC Nametert-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
SMILESCc1cc(S(=O)(=O)NC2CC2)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/C41H50N4O7S/c1-25-19-34(53(50,51)45-32-13-14-32)16-17-35(25)28-9-5-26(6-10-28)20-31(39(48)43-33-15-18-36-30(21-33)23-38(47)44-36)22-37(46)29-11-7-27(8-12-29)24-42-40(49)52-41(2,3)4/h5-6,9-10,15-19,21,27,29,31-32,45H,7-8,11-14,20,22-24H2,1-4H3,(H,42,49)(H,43,48)(H,44,47)/t27?,29?,31-/m1/s1
InChIKeyGESODJOUIOXJNX-VCMQYIETSA-N
XLogP6.69
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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)-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-[2-methyl-4-(piperidin-4-ylsulfamoyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158482576
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-[[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-[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
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
[4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122459226
tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 122459232
tert-butyl N-[[4-[(3R)-3-[[3-(4-amino-2-methylphenyl)phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 153133576
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(S(=O)(=O)NC2CC2)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-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate?
The InChIKey is GESODJOUIOXJNX-VCMQYIETSA-N. The full InChI is InChI=1S/C41H50N4O7S/c1-25-19-34(53(50,51)45-32-13-14-32)16-17-35(25)28-9-5-26(6-10-28)20-31(39(48)43-33-15-18-36-30(21-33)23-38(47)44-36)22-37(46)29-11-7-27(8-12-29)24-42-40(49)52-41(2,3)4/h5-6,9-10,15-19,21,27,29,31-32,45H,7-8,11-14,20,22-24H2,1-4H3,(H,42,49)(H,43,48)(H,44,47)/t27?,29?,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 742.94 g/mol, XLogP of 6.69, 13 rotatable bonds, 4 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-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 158233942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).