tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid

C40H51N5O8S — CID 143499456

IUPACtert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid
SMILESCC(Nc1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1)c1ccc(CCCC(=O)Nc2ccc(S(C)=O)c(CN)c2)cc1.O=CO
InChIInChI=1S/C39H49N5O6S.CH2O2/c1-25(27-14-12-26(13-15-27)10-9-11-34(45)43-31-17-19-33(51(8)48)29(23-31)24-40)42-30-16-18-32-28(22-30)20-21-41-35(32)44(36(46)49-38(2,3)4)37(47)50-39(5,6)7;2-1-3/h12-23,25,42H,9-11,24,40H2,1-8H3,(H,43,45);1H,(H,2,3)
InChIKeyCYJFQAMAALXLCR-UHFFFAOYSA-N
MW761.94 g/mol
LogP7.94
Rot. Bonds11

About tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid

tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid (PubChem CID 143499456) has the molecular formula C40H51N5O8S and a molecular weight of 761.94 g/mol. Its IUPAC name is tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid.

Molecular Properties

Compound Nametert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid
PubChem CID143499456
Molecular FormulaC40H51N5O8S
Molecular Weight761.94 g/mol
Exact Mass761.35
IUPAC Nametert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid
SMILESCC(Nc1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1)c1ccc(CCCC(=O)Nc2ccc(S(C)=O)c(CN)c2)cc1.O=CO
InChIInChI=1S/C39H49N5O6S.CH2O2/c1-25(27-14-12-26(13-15-27)10-9-11-34(45)43-31-17-19-33(51(8)48)29(23-31)24-40)42-30-16-18-32-28(22-30)20-21-41-35(32)44(36(46)49-38(2,3)4)37(47)50-39(5,6)7;2-1-3/h12-23,25,42H,9-11,24,40H2,1-8H3,(H,43,45);1H,(H,2,3)
InChIKeyCYJFQAMAALXLCR-UHFFFAOYSA-N
XLogP7.94
TPSA190.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.94
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid with MolForge

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Related Compounds

2-[4-[4-[3-(aminomethyl)-4-ethylsulfonylanilino]-4-oxobutyl]phenyl]-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87586374
4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid
CID 58965072
tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154608024
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid
CID 121294773
2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate
CID 136617612
methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
CID 59838038
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[3-[2-[4-cyclopropylsulfonyl-3-[(dimethylamino)methyl]anilino]-2-oxoethoxy]phenyl]acetic acid
CID 121298395
benzyl 5-[4-[1-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]pentanoate
CID 87587341
2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid
CID 71167523
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-[(2R)-1-[[3-fluoro-4-[(2S)-1-methoxypropan-2-yl]oxy-5-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]acetic acid
CID 118093096
tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate
CID 143499448
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid?
The IUPAC name of tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid (CID 143499456) is tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid.
What is the SMILES notation for tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid?
The canonical SMILES for tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid is CC(Nc1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1)c1ccc(CCCC(=O)Nc2ccc(S(C)=O)c(CN)c2)cc1.O=CO.
What is the InChIKey of tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid?
The InChIKey is CYJFQAMAALXLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O6S.CH2O2/c1-25(27-14-12-26(13-15-27)10-9-11-34(45)43-31-17-19-33(51(8)48)29(23-31)24-40)42-30-16-18-32-28(22-30)20-21-41-35(32)44(36(46)49-38(2,3)4)37(47)50-39(5,6)7;2-1-3/h12-23,25,42H,9-11,24,40H2,1-8H3,(H,43,45);1H,(H,2,3).
What are the key properties of tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid?
tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid has a molecular weight of 761.94 g/mol, XLogP of 7.94, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid is sourced from PubChem (CID 143499456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).