2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid

C33H43N3O8 — CID 58789300

IUPAC2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid
SMILESCCOc1cc(C(Nc2cc3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3cc2C)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C33H43N3O8/c1-11-41-26-18-22(12-13-25(26)42-19(2)3)27(29(37)38)35-24-17-21-14-15-34-28(23(21)16-20(24)4)36(30(39)43-32(5,6)7)31(40)44-33(8,9)10/h12-19,27,35H,11H2,1-10H3,(H,37,38)
InChIKeyVETZOZIOXJMDCP-UHFFFAOYSA-N
MW609.72 g/mol
LogP7.64
Rot. Bonds9

About 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid

2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid (PubChem CID 58789300) has the molecular formula C33H43N3O8 and a molecular weight of 609.72 g/mol. Its IUPAC name is 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid
PubChem CID58789300
Molecular FormulaC33H43N3O8
Molecular Weight609.72 g/mol
Exact Mass609.31
IUPAC Name2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid
SMILESCCOc1cc(C(Nc2cc3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3cc2C)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C33H43N3O8/c1-11-41-26-18-22(12-13-25(26)42-19(2)3)27(29(37)38)35-24-17-21-14-15-34-28(23(21)16-20(24)4)36(30(39)43-32(5,6)7)31(40)44-33(8,9)10/h12-19,27,35H,11H2,1-10H3,(H,37,38)
InChIKeyVETZOZIOXJMDCP-UHFFFAOYSA-N
XLogP7.64
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoroisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate
CID 58789293
2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride
CID 69114854
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid
CID 140531946
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-(8-fluoroisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetate
CID 69109580
2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87445970
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane
CID 142933175
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide
CID 10007730
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69274744
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69273380
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
N-[2-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 87762211

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid?
The IUPAC name of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid (CID 58789300) is 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid.
What is the SMILES notation for 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid?
The canonical SMILES for 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid is CCOc1cc(C(Nc2cc3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3cc2C)C(=O)O)ccc1OC(C)C.
What is the InChIKey of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid?
The InChIKey is VETZOZIOXJMDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O8/c1-11-41-26-18-22(12-13-25(26)42-19(2)3)27(29(37)38)35-24-17-21-14-15-34-28(23(21)16-20(24)4)36(30(39)43-32(5,6)7)31(40)44-33(8,9)10/h12-19,27,35H,11H2,1-10H3,(H,37,38).
What are the key properties of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid?
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid has a molecular weight of 609.72 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid is sourced from PubChem (CID 58789300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).