(2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid

C26H21Cl3N2O5S — CID 138636734

IUPAC(2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid
SMILESO=C(NC[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccc(Cl)cc1)C2=O)C(=O)O)c1cccs1
InChIInChI=1S/C26H21Cl3N2O5S/c27-16-5-3-14(4-6-16)13-31-8-7-17-18(25(31)34)11-19(28)22(23(17)29)20(32)10-15(26(35)36)12-30-24(33)21-2-1-9-37-21/h1-6,9,11,15H,7-8,10,12-13H2,(H,30,33)(H,35,36)/t15-/m0/s1
InChIKeyCWEQHLCJFJNZMR-HNNXBMFYSA-N
MW579.89 g/mol
LogP5.61
Rot. Bonds9

About (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid

(2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid (PubChem CID 138636734) has the molecular formula C26H21Cl3N2O5S and a molecular weight of 579.89 g/mol. Its IUPAC name is (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid
PubChem CID138636734
Molecular FormulaC26H21Cl3N2O5S
Molecular Weight579.89 g/mol
Exact Mass578.02
IUPAC Name(2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid
SMILESO=C(NC[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccc(Cl)cc1)C2=O)C(=O)O)c1cccs1
InChIInChI=1S/C26H21Cl3N2O5S/c27-16-5-3-14(4-6-16)13-31-8-7-17-18(25(31)34)11-19(28)22(23(17)29)20(32)10-15(26(35)36)12-30-24(33)21-2-1-9-37-21/h1-6,9,11,15H,7-8,10,12-13H2,(H,30,33)(H,35,36)/t15-/m0/s1
InChIKeyCWEQHLCJFJNZMR-HNNXBMFYSA-N
XLogP5.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.89
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid?
The IUPAC name of (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid (CID 138636734) is (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid.
What is the SMILES notation for (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid?
The canonical SMILES for (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid is O=C(NC[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccc(Cl)cc1)C2=O)C(=O)O)c1cccs1.
What is the InChIKey of (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid?
The InChIKey is CWEQHLCJFJNZMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21Cl3N2O5S/c27-16-5-3-14(4-6-16)13-31-8-7-17-18(25(31)34)11-19(28)22(23(17)29)20(32)10-15(26(35)36)12-30-24(33)21-2-1-9-37-21/h1-6,9,11,15H,7-8,10,12-13H2,(H,30,33)(H,35,36)/t15-/m0/s1.
What are the key properties of (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid?
(2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid has a molecular weight of 579.89 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid is sourced from PubChem (CID 138636734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).