methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate

C108H128Br2N4O18S3 — CID 159957600

IUPACmethyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N(C)S(=O)(=O)c2ccccc2Br)cc(C)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)cc(C)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(=O)(=O)c2ccccc2Br)cc(C)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)-c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C29H34BrNO5S.C29H33NO5S.C28H32BrNO5S.C22H29NO3/c1-18-13-15-21(16-14-18)25-19(2)17-23(31(7)37(33,34)24-12-10-9-11-22(24)30)20(3)26(25)27(28(32)35-8)36-29(4,5)6;1-17-13-15-20(16-14-17)23-18(2)24-21-11-9-10-12-22(21)36(32,33)30(7)26(24)19(3)25(23)27(28(31)34-8)35-29(4,5)6;1-17-12-14-20(15-13-17)24-18(2)16-22(30-36(32,33)23-11-9-8-10-21(23)29)19(3)25(24)26(27(31)34-7)35-28(4,5)6;1-13-8-10-16(11-9-13)18-14(2)12-17(23)15(3)19(18)20(21(24)25-7)26-22(4,5)6/h9-17,27H,1-8H3;9-16,27H,1-8H3;8-16,26,30H,1-7H3;8-12,20H,23H2,1-7H3/t2*27-;26-;20-/m0000/s1
InChIKeyOCXJVDWRCVYJPQ-KFQLRNKASA-N
MW2026.23 g/mol
LogP24.77
Rot. Bonds22

About methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate

methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate (PubChem CID 159957600) has the molecular formula C108H128Br2N4O18S3 and a molecular weight of 2026.23 g/mol. Its IUPAC name is methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate
PubChem CID159957600
Molecular FormulaC108H128Br2N4O18S3
Molecular Weight2026.23 g/mol
Exact Mass2022.68
IUPAC Namemethyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N(C)S(=O)(=O)c2ccccc2Br)cc(C)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)cc(C)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(=O)(=O)c2ccccc2Br)cc(C)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)-c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C29H34BrNO5S.C29H33NO5S.C28H32BrNO5S.C22H29NO3/c1-18-13-15-21(16-14-18)25-19(2)17-23(31(7)37(33,34)24-12-10-9-11-22(24)30)20(3)26(25)27(28(32)35-8)36-29(4,5)6;1-17-13-15-20(16-14-17)23-18(2)24-21-11-9-10-12-22(21)36(32,33)30(7)26(24)19(3)25(23)27(28(31)34-8)35-29(4,5)6;1-17-12-14-20(15-13-17)24-18(2)16-22(30-36(32,33)23-11-9-8-10-21(23)29)19(3)25(24)26(27(31)34-7)35-28(4,5)6;1-13-8-10-16(11-9-13)18-14(2)12-17(23)15(3)19(18)20(21(24)25-7)26-22(4,5)6/h9-17,27H,1-8H3;9-16,27H,1-8H3;8-16,26,30H,1-7H3;8-12,20H,23H2,1-7H3/t2*27-;26-;20-/m0000/s1
InChIKeyOCXJVDWRCVYJPQ-KFQLRNKASA-N
XLogP24.77
TPSA289.07 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002026.23
LogP ≤ 524.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate with MolForge

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Related Compounds

methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118562981
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380421
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 163719569
(2S)-2-[7-fluoro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583942
methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563241
(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583935
N-(5-amino-2-bromo-4-methylphenyl)-2-bromobenzenesulfonamide
CID 104814633
9H-fluoren-9-ylmethyl (2S)-2-[[2-bromo-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethyl-4-(4-methylphenyl)-N-methylsulfonylanilino]methyl]pyrrolidine-1-carboxylate
CID 118563105
2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377438
methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 144932132
methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563080

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate?
The IUPAC name of methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate (CID 159957600) is methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate?
The canonical SMILES for methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N(C)S(=O)(=O)c2ccccc2Br)cc(C)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)cc(C)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(=O)(=O)c2ccccc2Br)cc(C)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)-c1ccccc1S(=O)(=O)N2C.
What is the InChIKey of methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate?
The InChIKey is OCXJVDWRCVYJPQ-KFQLRNKASA-N. The full InChI is InChI=1S/C29H34BrNO5S.C29H33NO5S.C28H32BrNO5S.C22H29NO3/c1-18-13-15-21(16-14-18)25-19(2)17-23(31(7)37(33,34)24-12-10-9-11-22(24)30)20(3)26(25)27(28(32)35-8)36-29(4,5)6;1-17-13-15-20(16-14-17)23-18(2)24-21-11-9-10-12-22(21)36(32,33)30(7)26(24)19(3)25(23)27(28(31)34-8)35-29(4,5)6;1-17-12-14-20(15-13-17)24-18(2)16-22(30-36(32,33)23-11-9-8-10-21(23)29)19(3)25(24)26(27(31)34-7)35-28(4,5)6;1-13-8-10-16(11-9-13)18-14(2)12-17(23)15(3)19(18)20(21(24)25-7)26-22(4,5)6/h9-17,27H,1-8H3;9-16,27H,1-8H3;8-16,26,30H,1-7H3;8-12,20H,23H2,1-7H3/t2*27-;26-;20-/m0000/s1.
What are the key properties of methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate?
methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate has a molecular weight of 2026.23 g/mol, XLogP of 24.77, 22 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate is sourced from PubChem (CID 159957600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).