4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate

C89H91ClN8O22S3 — CID 90689893

About 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate

4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate (PubChem CID 90689893) has the molecular formula C89H91ClN8O22S3 and a molecular weight of 1756.39 g/mol. Its IUPAC name is 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate.

Molecular Properties

• Compound Name: 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate
• PubChem CID: 90689893
• Molecular Formula: C89H91ClN8O22S3
• Molecular Weight: 1756.39 g/mol
• Exact Mass: 1754.51
• IUPAC Name: 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate
• SMILES: CCNC(=O)c1ccc(Cl)c(NC(=O)C(Oc2cccc(NC(=O)C(CC)Oc3ccc(C)cc3C)c2)C(=O)c2ccc(OC)c(NS(C)(=O)=O)c2)c1.COc1ccc(OC)c(NC(=O)C(Oc2ccc(C)cc2)C(=O)C2(C)CC2)c1.COc1ccc(OS(=O)c2ccc(OC(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3nc4ccccc4o3)cc2)cc1
• InChI: InChI=1S/C38H41ClN4O9S.C29H25N3O8S2.C22H25NO5/c1-7-31(52-32-16-12-22(3)18-23(32)4)37(46)41-26-10-9-11-27(21-26)51-35(34(44)24-14-17-33(50-5)30(19-24)43-53(6,48)49)38(47)42-29-20-25(13-15-28(29)39)36(45)40-8-2;1-37-21-11-13-23(14-12-21)40-41(34)24-17-15-22(16-18-24)38-27(29-31-25-5-3-4-6-26(25)39-29)28(33)30-19-7-9-20(10-8-19)32-42(2,35)36;1-14-5-7-15(8-6-14)28-19(20(24)22(2)11-12-22)21(25)23-17-13-16(26-3)9-10-18(17)27-4/h9-21,31,35,43H,7-8H2,1-6H3,(H,40,45)(H,41,46)(H,42,47);3-18,27,32H,1-2H3,(H,30,33);5-10,13,19H,11-12H2,1-4H3,(H,23,25)
• InChIKey: GHWHEEDRHQIJBC-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 398.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1756.39
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate?

The IUPAC name of 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate (CID 90689893) is 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate.

What is the SMILES notation for 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate?

The canonical SMILES for 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate is CCNC(=O)c1ccc(Cl)c(NC(=O)C(Oc2cccc(NC(=O)C(CC)Oc3ccc(C)cc3C)c2)C(=O)c2ccc(OC)c(NS(C)(=O)=O)c2)c1.COc1ccc(OC)c(NC(=O)C(Oc2ccc(C)cc2)C(=O)C2(C)CC2)c1.COc1ccc(OS(=O)c2ccc(OC(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3nc4ccccc4o3)cc2)cc1.

What is the InChIKey of 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate?

The InChIKey is GHWHEEDRHQIJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN4O9S.C29H25N3O8S2.C22H25NO5/c1-7-31(52-32-16-12-22(3)18-23(32)4)37(46)41-26-10-9-11-27(21-26)51-35(34(44)24-14-17-33(50-5)30(19-24)43-53(6,48)49)38(47)42-29-20-25(13-15-28(29)39)36(45)40-8-2;1-37-21-11-13-23(14-12-21)40-41(34)24-17-15-22(16-18-24)38-27(29-31-25-5-3-4-6-26(25)39-29)28(33)30-19-7-9-20(10-8-19)32-42(2,35)36;1-14-5-7-15(8-6-14)28-19(20(24)22(2)11-12-22)21(25)23-17-13-16(26-3)9-10-18(17)27-4/h9-21,31,35,43H,7-8H2,1-6H3,(H,40,45)(H,41,46)(H,42,47);3-18,27,32H,1-2H3,(H,30,33);5-10,13,19H,11-12H2,1-4H3,(H,23,25).

What are the key properties of 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate?

4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate has a molecular weight of 1756.39 g/mol, XLogP of 14.99, 35 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenoxy]-3-[3-(methanesulfonamido)-4-methoxyphenyl]-3-oxopropanoyl]amino]-N-ethylbenzamide;N-(2,5-dimethoxyphenyl)-3-(1-methylcyclopropyl)-2-(4-methylphenoxy)-3-oxopropanamide;(4-methoxyphenyl) 4-[1-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)anilino]-2-oxoethoxy]benzenesulfinate is sourced from PubChem (CID 90689893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).