bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C110H133Cl2N15O22S2 — CID 167677206

About bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 167677206) has the molecular formula C110H133Cl2N15O22S2 and a molecular weight of 2152.40 g/mol. Its IUPAC name is bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 167677206
• Molecular Formula: C110H133Cl2N15O22S2
• Molecular Weight: 2152.40 g/mol
• Exact Mass: 2149.86
• IUPAC Name: bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(Nc2c(NC3C4=C(CC=C4)CCC3(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H]3C4=C(CC=C4)CCC3(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@H]3C4=C(CC=C4)CCC3(C)C)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C)(C)C(C)(C)C)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C)(C)C(C)(C)C)c(=O)c2=O)c1O
• InChI: InChI=1S/3C24H27N3O4.2C19H26ClN3O5S/c3*1-24(2)12-11-13-7-5-8-14(13)22(24)26-18-17(20(29)21(18)30)25-16-10-6-9-15(19(16)28)23(31)27(3)4;2*1-18(2,3)19(4,5)22-13-12(15(25)16(13)26)21-11-9-8-10(20)17(14(11)24)29(27,28)23(6)7/h3*5-6,8-10,22,25-26,28H,7,11-12H2,1-4H3;2*8-9,21-22,24H,1-7H3/t2*22-;;;/m10.../s1
• InChIKey: UZJJCTKOMMGONE-NCGCMBNESA-N
• XLogP: 15.62
• TPSA: 527.84 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.40
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 167677206) is bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(NC3C4=C(CC=C4)CCC3(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H]3C4=C(CC=C4)CCC3(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@H]3C4=C(CC=C4)CCC3(C)C)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C)(C)C(C)(C)C)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C)(C)C(C)(C)C)c(=O)c2=O)c1O.

What is the InChIKey of bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is UZJJCTKOMMGONE-NCGCMBNESA-N. The full InChI is InChI=1S/3C24H27N3O4.2C19H26ClN3O5S/c3*1-24(2)12-11-13-7-5-8-14(13)22(24)26-18-17(20(29)21(18)30)25-16-10-6-9-15(19(16)28)23(31)27(3)4;2*1-18(2,3)19(4,5)22-13-12(15(25)16(13)26)21-11-9-8-10(20)17(14(11)24)29(27,28)23(6)7/h3*5-6,8-10,22,25-26,28H,7,11-12H2,1-4H3;2*8-9,21-22,24H,1-7H3/t2*22-;;;/m10.../s1.

What are the key properties of bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 2152.40 g/mol, XLogP of 15.62, 27 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 167677206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).