2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid

C28H28Cl2N4O8S — CID 59478572

IUPAC2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2nc(C(=O)O)co2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H28Cl2N4O8S/c1-43(39,40)33-20-8-4-5-9-22(20)34-25(18-11-10-15(29)12-19(18)30)24(16-6-2-3-7-17(16)27(34)36)26(35)32-42-14-23-31-21(13-41-23)28(37)38/h2-3,6-7,10-13,20,22,24-25,33H,4-5,8-9,14H2,1H3,(H,32,35)(H,37,38)/t20-,22-,24+,25-/m0/s1
InChIKeyDICGZHIVMPTWBO-INWJIATQSA-N
MW651.53 g/mol
LogP4.07
Rot. Bonds9

About 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid

2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 59478572) has the molecular formula C28H28Cl2N4O8S and a molecular weight of 651.53 g/mol. Its IUPAC name is 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID59478572
Molecular FormulaC28H28Cl2N4O8S
Molecular Weight651.53 g/mol
Exact Mass650.10
IUPAC Name2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2nc(C(=O)O)co2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H28Cl2N4O8S/c1-43(39,40)33-20-8-4-5-9-22(20)34-25(18-11-10-15(29)12-19(18)30)24(16-6-2-3-7-17(16)27(34)36)26(35)32-42-14-23-31-21(13-41-23)28(37)38/h2-3,6-7,10-13,20,22,24-25,33H,4-5,8-9,14H2,1H3,(H,32,35)(H,37,38)/t20-,22-,24+,25-/m0/s1
InChIKeyDICGZHIVMPTWBO-INWJIATQSA-N
XLogP4.07
TPSA168.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.53
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588101
(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118358372
2-[4-[[[(3S,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
CID 59479095
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(4-methylsulfonylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479148
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide
CID 59478674
(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479117
[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
2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid
CID 59478775
(3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 123442013
(3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137389887
5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 59478607
2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid
CID 70850037

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid (CID 59478572) is 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2nc(C(=O)O)co2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is DICGZHIVMPTWBO-INWJIATQSA-N. The full InChI is InChI=1S/C28H28Cl2N4O8S/c1-43(39,40)33-20-8-4-5-9-22(20)34-25(18-11-10-15(29)12-19(18)30)24(16-6-2-3-7-17(16)27(34)36)26(35)32-42-14-23-31-21(13-41-23)28(37)38/h2-3,6-7,10-13,20,22,24-25,33H,4-5,8-9,14H2,1H3,(H,32,35)(H,37,38)/t20-,22-,24+,25-/m0/s1.
What are the key properties of 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid?
2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 651.53 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 59478572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).