(2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H34ClN3O4S — CID 144932195

IUPAC(2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCSN1Cc2cc(NC(=O)c3ccccn3)ccc2-c2c(C)c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c21
InChIInChI=1S/C34H34ClN3O4S/c1-19-27(21-10-12-23(35)13-11-21)29(31(33(40)41)42-34(3,4)5)20(2)30-28(19)25-15-14-24(17-22(25)18-38(30)43-6)37-32(39)26-9-7-8-16-36-26/h7-17,31H,18H2,1-6H3,(H,37,39)(H,40,41)/t31-/m0/s1
InChIKeyLWSSEWWYHAEWFJ-HKBQPEDESA-N
MW616.18 g/mol
LogP8.48
Rot. Bonds7

About (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 144932195) has the molecular formula C34H34ClN3O4S and a molecular weight of 616.18 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID144932195
Molecular FormulaC34H34ClN3O4S
Molecular Weight616.18 g/mol
Exact Mass615.20
IUPAC Name(2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCSN1Cc2cc(NC(=O)c3ccccn3)ccc2-c2c(C)c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c21
InChIInChI=1S/C34H34ClN3O4S/c1-19-27(21-10-12-23(35)13-11-21)29(31(33(40)41)42-34(3,4)5)20(2)30-28(19)25-15-14-24(17-22(25)18-38(30)43-6)37-32(39)26-9-7-8-16-36-26/h7-17,31H,18H2,1-6H3,(H,37,39)(H,40,41)/t31-/m0/s1
InChIKeyLWSSEWWYHAEWFJ-HKBQPEDESA-N
XLogP8.48
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-tert-butoxy-2-[7,10-dimethyl-6-methylsulfonyl-9-(p-tolyl)-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid
CID 77847595
(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563182
(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563202
benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118584025
(2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221568
tert-butyl 4-[[2-[4-(3-chloro-2-fluorophenyl)pyridine-2-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 141715847
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-quinolylcarbamoyl)-3-pyridyl]acetic acid
CID 49801635
(2S)-2-tert-butoxy-2-[6-[(6-carbamoyl-3-pyridyl)carbamoyl]-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridyl]acetic acid
CID 49801941
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(4-quinolylmethylcarbamoyl)-3-pyridyl]acetic acid
CID 49803046
(S)-2-tert-butoxy-2-(8-(4-chlorophenyl)-6-methylquinolin-7-yl)acetic acid
CID 56644221
(S)-2-tert-Butoxy-2-(5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl)acetic acid
CID 56644856
(S)-2-tert-butoxy-2-(5-(4-chlorophenyl)-7-methyl-2-(methyl(phenyl)carbamoyl)quinolin-6-yl)acetic acid
CID 56644857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 144932195) is (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CSN1Cc2cc(NC(=O)c3ccccn3)ccc2-c2c(C)c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c21.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LWSSEWWYHAEWFJ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34ClN3O4S/c1-19-27(21-10-12-23(35)13-11-21)29(31(33(40)41)42-34(3,4)5)20(2)30-28(19)25-15-14-24(17-22(25)18-38(30)43-6)37-32(39)26-9-7-8-16-36-26/h7-17,31H,18H2,1-6H3,(H,37,39)(H,40,41)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 616.18 g/mol, XLogP of 8.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 144932195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).