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

C28H27N3O3 — CID 134303934

IUPAC2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid
SMILESCc1ccc(C(C(=O)O)c2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIInChI=1S/C28H27N3O3/c1-17-3-10-24(18(2)13-17)26(28(33)34)20-6-4-19(5-7-20)25(15-29)27(32)31-23-9-8-22-16-30-12-11-21(22)14-23/h3-14,16,25-26H,15,29H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWCNRHKDPICTQPB-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.75
Rot. Bonds7

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

2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid (PubChem CID 134303934) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid
PubChem CID134303934
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid
SMILESCc1ccc(C(C(=O)O)c2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIInChI=1S/C28H27N3O3/c1-17-3-10-24(18(2)13-17)26(28(33)34)20-6-4-19(5-7-20)25(15-29)27(32)31-23-9-8-22-16-30-12-11-21(22)14-23/h3-14,16,25-26H,15,29H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWCNRHKDPICTQPB-UHFFFAOYSA-N
XLogP4.75
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.75
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-(2,4-dimethylphenyl)acetic acid?
The IUPAC name of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid (CID 134303934) is 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid.
What is the SMILES notation for 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid?
The canonical SMILES for 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid is Cc1ccc(C(C(=O)O)c2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1.
What is the InChIKey of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid?
The InChIKey is WCNRHKDPICTQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-17-3-10-24(18(2)13-17)26(28(33)34)20-6-4-19(5-7-20)25(15-29)27(32)31-23-9-8-22-16-30-12-11-21(22)14-23/h3-14,16,25-26H,15,29H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid?
2-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid has a molecular weight of 453.54 g/mol, XLogP of 4.75, 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-(2,4-dimethylphenyl)acetic acid is sourced from PubChem (CID 134303934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).