tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate

C68H86N6O13SSi — CID 86659122

IUPACtert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(CCCCOCCCCCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c6ccc(OC(=O)OC(C)(C)C)c7[nH]c(=O)ccc67)C(=O)OC(C)(C)C)cc5)c4)cc23)c1
InChIInChI=1S/C68H86N6O13SSi/c1-44-38-51(41-54-59(44)70-42-55(62(69)76)60(54)71-48-24-21-25-49(40-48)82-11)88(80,81)50-26-20-23-46(39-50)63(77)72-47-29-27-45(28-30-47)22-16-19-37-83-36-18-15-14-17-35-74(64(78)85-66(2,3)4)43-57(87-89(12,13)68(8,9)10)52-31-33-56(84-65(79)86-67(5,6)7)61-53(52)32-34-58(75)73-61/h20-21,23-34,38-42,57H,14-19,22,35-37,43H2,1-13H3,(H2,69,76)(H,70,71)(H,72,77)(H,73,75)/t57-/m0/s1
InChIKeyYTSWDXJPLVTJEU-SMWREMLRSA-N
MW1255.62 g/mol
LogP14.53
Rot. Bonds26

About tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate

tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate (PubChem CID 86659122) has the molecular formula C68H86N6O13SSi and a molecular weight of 1255.62 g/mol. Its IUPAC name is tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate
PubChem CID86659122
Molecular FormulaC68H86N6O13SSi
Molecular Weight1255.62 g/mol
Exact Mass1254.57
IUPAC Nametert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(CCCCOCCCCCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c6ccc(OC(=O)OC(C)(C)C)c7[nH]c(=O)ccc67)C(=O)OC(C)(C)C)cc5)c4)cc23)c1
InChIInChI=1S/C68H86N6O13SSi/c1-44-38-51(41-54-59(44)70-42-55(62(69)76)60(54)71-48-24-21-25-49(40-48)82-11)88(80,81)50-26-20-23-46(39-50)63(77)72-47-29-27-45(28-30-47)22-16-19-37-83-36-18-15-14-17-35-74(64(78)85-66(2,3)4)43-57(87-89(12,13)68(8,9)10)52-31-33-56(84-65(79)86-67(5,6)7)61-53(52)32-34-58(75)73-61/h20-21,23-34,38-42,57H,14-19,22,35-37,43H2,1-13H3,(H2,69,76)(H,70,71)(H,72,77)(H,73,75)/t57-/m0/s1
InChIKeyYTSWDXJPLVTJEU-SMWREMLRSA-N
XLogP14.53
TPSA256.87 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.62
LogP ≤ 514.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate with MolForge

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Related Compounds

6-[3-[[4-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)pentyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 58505127
tert-butyl N-[4-[2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]-1,3-dithiolan-2-yl]butyl]-N-[(2R)-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-sulfanyloxyethyl]carbamate
CID 88881827
6-[3-[[4-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 87226361
6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 71290282
6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988130
6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 58505208
2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid
CID 66988320
6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668221
6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 54588183
6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988582
6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668227
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465

Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate?
The IUPAC name of tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate (CID 86659122) is tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate.
What is the SMILES notation for tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate?
The canonical SMILES for tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(CCCCOCCCCCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c6ccc(OC(=O)OC(C)(C)C)c7[nH]c(=O)ccc67)C(=O)OC(C)(C)C)cc5)c4)cc23)c1.
What is the InChIKey of tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate?
The InChIKey is YTSWDXJPLVTJEU-SMWREMLRSA-N. The full InChI is InChI=1S/C68H86N6O13SSi/c1-44-38-51(41-54-59(44)70-42-55(62(69)76)60(54)71-48-24-21-25-49(40-48)82-11)88(80,81)50-26-20-23-46(39-50)63(77)72-47-29-27-45(28-30-47)22-16-19-37-83-36-18-15-14-17-35-74(64(78)85-66(2,3)4)43-57(87-89(12,13)68(8,9)10)52-31-33-56(84-65(79)86-67(5,6)7)61-53(52)32-34-58(75)73-61/h20-21,23-34,38-42,57H,14-19,22,35-37,43H2,1-13H3,(H2,69,76)(H,70,71)(H,72,77)(H,73,75)/t57-/m0/s1.
What are the key properties of tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate?
tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate has a molecular weight of 1255.62 g/mol, XLogP of 14.53, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]butoxy]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-oxo-1H-quinolin-8-yl] carbonate is sourced from PubChem (CID 86659122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).