2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid

C102H109Br10Cl7N6O16 — CID 173183173

IUPAC2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)C(C)Nc1cc(Cl)cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1.CC(C)C(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.CC(C)C(C)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1Cl.CC(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1Cl.O=C(O)CCc1cc(Br)c(OCc2cc(Cl)cc(NC3CCC3)c2Cl)c(Br)c1
InChIInChI=1S/C21H23Br2ClN2O4.2C21H24Br2ClNO3.C20H19Br2Cl2NO3.C19H19Br2Cl2NO3/c1-11(2)12(3)26-16-5-13(4-15(24)8-16)10-30-20-17(22)6-14(7-18(20)23)21(29)25-9-19(27)28;1-12(2)13(3)25-17-7-15(6-16(24)10-17)11-28-21-18(22)8-14(9-19(21)23)4-5-20(26)27;1-12(2)13(3)25-18-6-4-5-15(20(18)24)11-28-21-16(22)9-14(10-17(21)23)7-8-19(26)27;21-15-6-11(4-5-18(26)27)7-16(22)20(15)28-10-12-8-13(23)9-17(19(12)24)25-14-2-1-3-14;1-10(2)24-16-8-13(22)7-12(18(16)23)9-27-19-14(20)5-11(6-15(19)21)3-4-17(25)26/h4-8,11-12,26H,9-10H2,1-3H3,(H,25,29)(H,27,28);6-10,12-13,25H,4-5,11H2,1-3H3,(H,26,27);4-6,9-10,12-13,25H,7-8,11H2,1-3H3,(H,26,27);6-9,14,25H,1-5,10H2,(H,26,27);5-8,10,24H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyTUVWSZKDNBQWHE-UHFFFAOYSA-N
MW2722.23 g/mol
LogP33.56
Rot. Bonds43

About 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid

2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 173183173) has the molecular formula C102H109Br10Cl7N6O16 and a molecular weight of 2722.23 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
PubChem CID173183173
Molecular FormulaC102H109Br10Cl7N6O16
Molecular Weight2722.23 g/mol
Exact Mass2707.76
IUPAC Name2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)C(C)Nc1cc(Cl)cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1.CC(C)C(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.CC(C)C(C)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1Cl.CC(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1Cl.O=C(O)CCc1cc(Br)c(OCc2cc(Cl)cc(NC3CCC3)c2Cl)c(Br)c1
InChIInChI=1S/C21H23Br2ClN2O4.2C21H24Br2ClNO3.C20H19Br2Cl2NO3.C19H19Br2Cl2NO3/c1-11(2)12(3)26-16-5-13(4-15(24)8-16)10-30-20-17(22)6-14(7-18(20)23)21(29)25-9-19(27)28;1-12(2)13(3)25-17-7-15(6-16(24)10-17)11-28-21-18(22)8-14(9-19(21)23)4-5-20(26)27;1-12(2)13(3)25-18-6-4-5-15(20(18)24)11-28-21-16(22)9-14(10-17(21)23)7-8-19(26)27;21-15-6-11(4-5-18(26)27)7-16(22)20(15)28-10-12-8-13(23)9-17(19(12)24)25-14-2-1-3-14;1-10(2)24-16-8-13(22)7-12(18(16)23)9-27-19-14(20)5-11(6-15(19)21)3-4-17(25)26/h4-8,11-12,26H,9-10H2,1-3H3,(H,25,29)(H,27,28);6-10,12-13,25H,4-5,11H2,1-3H3,(H,26,27);4-6,9-10,12-13,25H,7-8,11H2,1-3H3,(H,26,27);6-9,14,25H,1-5,10H2,(H,26,27);5-8,10,24H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyTUVWSZKDNBQWHE-UHFFFAOYSA-N
XLogP33.56
TPSA321.90 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds43
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002722.23
LogP ≤ 533.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
CID 162000619
3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69013375
3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244023
2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246538
2-[[3,5-dibromo-4-[[2-chloro-3-(ethylsulfonylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylsulfonylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dichloro-4-[[2-chloro-3-(ethylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 173183309
[2-[[3,5-dibromo-4-[[3-(butan-2-ylamino)-5-chlorophenyl]methoxy]benzoyl]amino]acetyl] 3-[3,5-dibromo-4-[[3-(butan-2-ylamino)-5-chlorophenyl]methoxy]phenyl]propanoate
CID 91544491
3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 69246060
2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid
CID 69244093
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
CID 87883304
2-[[3,5-dichloro-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 159931636
[2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate
CID 87883475

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid (CID 173183173) is 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid is CC(C)C(C)Nc1cc(Cl)cc(COc2c(Br)cc(C(=O)NCC(=O)O)cc2Br)c1.CC(C)C(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.CC(C)C(C)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1Cl.CC(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1Cl.O=C(O)CCc1cc(Br)c(OCc2cc(Cl)cc(NC3CCC3)c2Cl)c(Br)c1.
What is the InChIKey of 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is TUVWSZKDNBQWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2ClN2O4.2C21H24Br2ClNO3.C20H19Br2Cl2NO3.C19H19Br2Cl2NO3/c1-11(2)12(3)26-16-5-13(4-15(24)8-16)10-30-20-17(22)6-14(7-18(20)23)21(29)25-9-19(27)28;1-12(2)13(3)25-17-7-15(6-16(24)10-17)11-28-21-18(22)8-14(9-19(21)23)4-5-20(26)27;1-12(2)13(3)25-18-6-4-5-15(20(18)24)11-28-21-16(22)9-14(10-17(21)23)7-8-19(26)27;21-15-6-11(4-5-18(26)27)7-16(22)20(15)28-10-12-8-13(23)9-17(19(12)24)25-14-2-1-3-14;1-10(2)24-16-8-13(22)7-12(18(16)23)9-27-19-14(20)5-11(6-15(19)21)3-4-17(25)26/h4-8,11-12,26H,9-10H2,1-3H3,(H,25,29)(H,27,28);6-10,12-13,25H,4-5,11H2,1-3H3,(H,26,27);4-6,9-10,12-13,25H,7-8,11H2,1-3H3,(H,26,27);6-9,14,25H,1-5,10H2,(H,26,27);5-8,10,24H,3-4,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 2722.23 g/mol, XLogP of 33.56, 43 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 173183173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).