3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid

C31H33FN4O5 — CID 69277144

IUPAC3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NC(CC(=O)O)c2ccccc2F)ccc1OC(C)C
InChIInChI=1S/C31H33FN4O5/c1-4-40-27-16-20(9-12-26(27)41-18(2)3)29(35-21-10-11-22-19(15-21)13-14-34-30(22)33)31(39)36-25(17-28(37)38)23-7-5-6-8-24(23)32/h5-16,18,25,29,35H,4,17H2,1-3H3,(H2,33,34)(H,36,39)(H,37,38)/t25?,29-/m1/s1
InChIKeyFHWWJQYBNUBTHF-SNSSHHSLSA-N
MW560.63 g/mol
LogP5.63
Rot. Bonds12

About 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid

3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 69277144) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid
PubChem CID69277144
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Name3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NC(CC(=O)O)c2ccccc2F)ccc1OC(C)C
InChIInChI=1S/C31H33FN4O5/c1-4-40-27-16-20(9-12-26(27)41-18(2)3)29(35-21-10-11-22-19(15-21)13-14-34-30(22)33)31(39)36-25(17-28(37)38)23-7-5-6-8-24(23)32/h5-16,18,25,29,35H,4,17H2,1-3H3,(H2,33,34)(H,36,39)(H,37,38)/t25?,29-/m1/s1
InChIKeyFHWWJQYBNUBTHF-SNSSHHSLSA-N
XLogP5.63
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 69277141
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-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69273380
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide
CID 10007730
2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide
CID 90783468
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
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
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 15948165
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 58789022
N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 87699540
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-sulfamoylphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69276118
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide
CID 58789056

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid (CID 69277144) is 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid is CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NC(CC(=O)O)c2ccccc2F)ccc1OC(C)C.
What is the InChIKey of 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is FHWWJQYBNUBTHF-SNSSHHSLSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-4-40-27-16-20(9-12-26(27)41-18(2)3)29(35-21-10-11-22-19(15-21)13-14-34-30(22)33)31(39)36-25(17-28(37)38)23-7-5-6-8-24(23)32/h5-16,18,25,29,35H,4,17H2,1-3H3,(H2,33,34)(H,36,39)(H,37,38)/t25?,29-/m1/s1.
What are the key properties of 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid?
3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 560.63 g/mol, XLogP of 5.63, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 69277144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).