(2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide

C28H30N4O7S2 — CID 71627416

IUPAC(2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide
SMILESCCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIInChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1
InChIKeyQHVDUHFNSHQJRC-HHHXNRCGSA-N
MW598.70 g/mol
LogP3.73
Rot. Bonds11

About (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide

(2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide (PubChem CID 71627416) has the molecular formula C28H30N4O7S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name(2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide
PubChem CID71627416
Molecular FormulaC28H30N4O7S2
Molecular Weight598.70 g/mol
Exact Mass598.16
IUPAC Name(2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide
SMILESCCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIInChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1
InChIKeyQHVDUHFNSHQJRC-HHHXNRCGSA-N
XLogP3.73
TPSA166.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide with MolForge

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Related Compounds

(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-N-(Phenylsulfonyl)ethanamide
CID 69295008
(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-N-(3-Sulfamoylbenzyl)ethanamide
CID 58788975
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide
CID 10053298
N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
CID 10098156
2-[(1-aminoisoquinolin-6-yl)amino]-N-(3-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10099038
3-[[2-[(1-Aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide
CID 10099674
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-hydroxyphenyl)sulfonylacetamide
CID 10325259
2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10345244
2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10392348
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 10415115
2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10460210
CID 11562716
CID 11562716

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide?
The IUPAC name of (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide (CID 71627416) is (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide.
What is the SMILES notation for (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide?
The canonical SMILES for (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide is CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C.
What is the InChIKey of (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide?
The InChIKey is QHVDUHFNSHQJRC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1.
What are the key properties of (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide?
(2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide has a molecular weight of 598.70 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide is sourced from PubChem (CID 71627416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).