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

C40H50N6O7S — CID 122494843

IUPACtert-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
SMILESCc1cc(S(=O)(=O)N2CCCC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
InChIInChI=1S/C40H50N6O7S/c1-25-21-31(54(51,52)46-19-5-6-20-46)16-18-32(25)28-11-7-26(8-12-28)22-35(38(49)42-30-15-17-33-34(23-30)44-45-37(33)48)43-36(47)29-13-9-27(10-14-29)24-41-39(50)53-40(2,3)4/h7-8,11-12,15-18,21,23,27,29,35H,5-6,9-10,13-14,19-20,22,24H2,1-4H3,(H,41,50)(H,42,49)(H,43,47)(H2,44,45,48)/t27?,29?,35-/m0/s1
InChIKeyOUYOKIKDGVEUST-BTNVQHNRSA-N
MW758.94 g/mol
LogP5.61
Rot. Bonds11

About 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

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 (PubChem CID 122494843) has the molecular formula C40H50N6O7S and a molecular weight of 758.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122494843
Molecular FormulaC40H50N6O7S
Molecular Weight758.94 g/mol
Exact Mass758.35
IUPAC Nametert-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
SMILESCc1cc(S(=O)(=O)N2CCCC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
InChIInChI=1S/C40H50N6O7S/c1-25-21-31(54(51,52)46-19-5-6-20-46)16-18-32(25)28-11-7-26(8-12-28)22-35(38(49)42-30-15-17-33-34(23-30)44-45-37(33)48)43-36(47)29-13-9-27(10-14-29)24-41-39(50)53-40(2,3)4/h7-8,11-12,15-18,21,23,27,29,35H,5-6,9-10,13-14,19-20,22,24H2,1-4H3,(H,41,50)(H,42,49)(H,43,47)(H2,44,45,48)/t27?,29?,35-/m0/s1
InChIKeyOUYOKIKDGVEUST-BTNVQHNRSA-N
XLogP5.61
TPSA182.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.94
LogP ≤ 55.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123348288
[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 N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123283139
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-3-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 122528122
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
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
[4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122484224
tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 123941420
[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
tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122577703
methyl 4-[4-[3-(1a,2,3,7b-tetrahydrooxireno[2,3-c]cinnolin-5-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoate
CID 123444994
tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(S(=O)(=O)N2CCCC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is OUYOKIKDGVEUST-BTNVQHNRSA-N. The full InChI is InChI=1S/C40H50N6O7S/c1-25-21-31(54(51,52)46-19-5-6-20-46)16-18-32(25)28-11-7-26(8-12-28)22-35(38(49)42-30-15-17-33-34(23-30)44-45-37(33)48)43-36(47)29-13-9-27(10-14-29)24-41-39(50)53-40(2,3)4/h7-8,11-12,15-18,21,23,27,29,35H,5-6,9-10,13-14,19-20,22,24H2,1-4H3,(H,41,50)(H,42,49)(H,43,47)(H2,44,45,48)/t27?,29?,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 758.94 g/mol, XLogP of 5.61, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122494843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).