2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

C36H42N4O9S — CID 59315046

IUPAC2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)OCCc2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2)cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H42N4O9S/c1-22(2)50(46,47)30-14-13-27(19-26(30)21-40(6)35(45)49-36(3,4)5)39-34(44)48-18-16-23-7-9-25(10-8-23)31(33(42)43)38-28-12-11-24-15-17-37-32(41)29(24)20-28/h7-15,17,19-20,22,31,38H,16,18,21H2,1-6H3,(H,37,41)(H,39,44)(H,42,43)
InChIKeyBAAMVNSDPVGJKX-UHFFFAOYSA-N
MW706.82 g/mol
LogP6.11
Rot. Bonds12

About 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (PubChem CID 59315046) has the molecular formula C36H42N4O9S and a molecular weight of 706.82 g/mol. Its IUPAC name is 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
PubChem CID59315046
Molecular FormulaC36H42N4O9S
Molecular Weight706.82 g/mol
Exact Mass706.27
IUPAC Name2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)OCCc2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2)cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H42N4O9S/c1-22(2)50(46,47)30-14-13-27(19-26(30)21-40(6)35(45)49-36(3,4)5)39-34(44)48-18-16-23-7-9-25(10-8-23)31(33(42)43)38-28-12-11-24-15-17-37-32(41)29(24)20-28/h7-15,17,19-20,22,31,38H,16,18,21H2,1-6H3,(H,37,41)(H,39,44)(H,42,43)
InChIKeyBAAMVNSDPVGJKX-UHFFFAOYSA-N
XLogP6.11
TPSA184.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.82
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid with MolForge

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Related Compounds

cyclopropanol;2-[3,5-dimethyl-4-[2-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid;formaldehyde
CID 143711496
2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315480
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid
CID 58965071
cyclopropanol;ethanol;2-[4-[(2R)-1-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 143711551
methyl 2-[3-methyl-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315193
tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate
CID 143499448
2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid
CID 91497045
2-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59314997
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
2-[4-[(2R)-1-[[4-imidazol-1-yl-3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315031
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
[3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid
CID 70813745

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The IUPAC name of 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (CID 59315046) is 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid.
What is the SMILES notation for 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The canonical SMILES for 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is CC(C)S(=O)(=O)c1ccc(NC(=O)OCCc2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2)cc1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The InChIKey is BAAMVNSDPVGJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O9S/c1-22(2)50(46,47)30-14-13-27(19-26(30)21-40(6)35(45)49-36(3,4)5)39-34(44)48-18-16-23-7-9-25(10-8-23)31(33(42)43)38-28-12-11-24-15-17-37-32(41)29(24)20-28/h7-15,17,19-20,22,31,38H,16,18,21H2,1-6H3,(H,37,41)(H,39,44)(H,42,43).
What are the key properties of 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid has a molecular weight of 706.82 g/mol, XLogP of 6.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is sourced from PubChem (CID 59315046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).