2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid

C27H25N3O3 — CID 134303933

IUPAC2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(C(=O)O)c1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C27H25N3O3/c1-17-4-2-3-5-23(17)25(27(32)33)19-8-6-18(7-9-19)24(15-28)26(31)30-22-11-10-21-16-29-13-12-20(21)14-22/h2-14,16,24-25H,15,28H2,1H3,(H,30,31)(H,32,33)
InChIKeyGYLKJBAZJABSIY-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.44
Rot. Bonds7

About 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid

2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid (PubChem CID 134303933) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid
PubChem CID134303933
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(C(=O)O)c1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C27H25N3O3/c1-17-4-2-3-5-23(17)25(27(32)33)19-8-6-18(7-9-19)24(15-28)26(31)30-22-11-10-21-16-29-13-12-20(21)14-22/h2-14,16,24-25H,15,28H2,1H3,(H,30,31)(H,32,33)
InChIKeyGYLKJBAZJABSIY-UHFFFAOYSA-N
XLogP4.44
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid (CID 134303933) is 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid is Cc1ccccc1C(C(=O)O)c1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid?
The InChIKey is GYLKJBAZJABSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-4-2-3-5-23(17)25(27(32)33)19-8-6-18(7-9-19)24(15-28)26(31)30-22-11-10-21-16-29-13-12-20(21)14-22/h2-14,16,24-25H,15,28H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid?
2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid has a molecular weight of 439.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 134303933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).