3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid

C31H31Cl2N3O7S — CID 137389888

IUPAC3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid
SMILESCS(=O)N[C@H]1CCCCC1N1C(=O)c2ccc(O)c(OCc3cccc(C(=O)O)c3)c2[C@@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H31Cl2N3O7S/c1-44(42)35-22-7-2-3-8-23(22)36-27(19-10-9-18(32)14-21(19)33)26(29(34)38)25-20(30(36)39)11-12-24(37)28(25)43-15-16-5-4-6-17(13-16)31(40)41/h4-6,9-14,22-23,26-27,35,37H,2-3,7-8,15H2,1H3,(H2,34,38)(H,40,41)/t22-,23?,26+,27-,44?/m0/s1
InChIKeyCKKXSDYSLHNOKS-HTHWPZDHSA-N
MW660.58 g/mol
LogP4.94
Rot. Bonds9

About 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid

3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid (PubChem CID 137389888) has the molecular formula C31H31Cl2N3O7S and a molecular weight of 660.58 g/mol. Its IUPAC name is 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid
PubChem CID137389888
Molecular FormulaC31H31Cl2N3O7S
Molecular Weight660.58 g/mol
Exact Mass659.13
IUPAC Name3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid
SMILESCS(=O)N[C@H]1CCCCC1N1C(=O)c2ccc(O)c(OCc3cccc(C(=O)O)c3)c2[C@@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H31Cl2N3O7S/c1-44(42)35-22-7-2-3-8-23(22)36-27(19-10-9-18(32)14-21(19)33)26(29(34)38)25-20(30(36)39)11-12-24(37)28(25)43-15-16-5-4-6-17(13-16)31(40)41/h4-6,9-14,22-23,26-27,35,37H,2-3,7-8,15H2,1H3,(H2,34,38)(H,40,41)/t22-,23?,26+,27-,44?/m0/s1
InChIKeyCKKXSDYSLHNOKS-HTHWPZDHSA-N
XLogP4.94
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.58
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate
CID 118358365
2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate
CID 162108602
(3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118587959
2-[4-[[[(3R,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-4-yl]methylamino]oxymethyl]phenoxy]acetic acid
CID 137389943
3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 59478944
3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 89030204
(3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline
CID 137390344
3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate
CID 162255350
3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 89030006
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
CID 89098250
[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate
CID 59478374
3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 89030062

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid (CID 137389888) is 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid is CS(=O)N[C@H]1CCCCC1N1C(=O)c2ccc(O)c(OCc3cccc(C(=O)O)c3)c2[C@@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid?
The InChIKey is CKKXSDYSLHNOKS-HTHWPZDHSA-N. The full InChI is InChI=1S/C31H31Cl2N3O7S/c1-44(42)35-22-7-2-3-8-23(22)36-27(19-10-9-18(32)14-21(19)33)26(29(34)38)25-20(30(36)39)11-12-24(37)28(25)43-15-16-5-4-6-17(13-16)31(40)41/h4-6,9-14,22-23,26-27,35,37H,2-3,7-8,15H2,1H3,(H2,34,38)(H,40,41)/t22-,23?,26+,27-,44?/m0/s1.
What are the key properties of 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid?
3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid has a molecular weight of 660.58 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4R)-4-carbamoyl-3-(2,4-dichlorophenyl)-6-hydroxy-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 137389888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).