[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

C40H41Br4Cl2N3O6 — CID 91544491

IUPAC[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
SMILESCCC(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)OC(=O)CNC(=O)c3cc(Br)c(OCc4cc(Cl)cc(NC(C)CC)c4)c(Br)c3)cc2Br)c1
InChIInChI=1S/C40H41Br4Cl2N3O6/c1-5-22(3)48-30-11-25(9-28(45)17-30)20-53-38-32(41)13-24(14-33(38)42)7-8-36(50)55-37(51)19-47-40(52)27-15-34(43)39(35(44)16-27)54-21-26-10-29(46)18-31(12-26)49-23(4)6-2/h9-18,22-23,48-49H,5-8,19-21H2,1-4H3,(H,47,52)
InChIKeyFXZMUYZXMALPTM-UHFFFAOYSA-N
MW1050.30 g/mol
LogP12.05
Rot. Bonds18

About [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

[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 (PubChem CID 91544491) has the molecular formula C40H41Br4Cl2N3O6 and a molecular weight of 1050.30 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91544491
Molecular FormulaC40H41Br4Cl2N3O6
Molecular Weight1050.30 g/mol
Exact Mass1044.91
IUPAC Name[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
SMILESCCC(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)OC(=O)CNC(=O)c3cc(Br)c(OCc4cc(Cl)cc(NC(C)CC)c4)c(Br)c3)cc2Br)c1
InChIInChI=1S/C40H41Br4Cl2N3O6/c1-5-22(3)48-30-11-25(9-28(45)17-30)20-53-38-32(41)13-24(14-33(38)42)7-8-36(50)55-37(51)19-47-40(52)27-15-34(43)39(35(44)16-27)54-21-26-10-29(46)18-31(12-26)49-23(4)6-2/h9-18,22-23,48-49H,5-8,19-21H2,1-4H3,(H,47,52)
InChIKeyFXZMUYZXMALPTM-UHFFFAOYSA-N
XLogP12.05
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.30
LogP ≤ 512.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69245899
[2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate
CID 87883333
2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69246563
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
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-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-methylphenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dichloro-4-[[3-(ethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 173183154
[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
[2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate
CID 87883401
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-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
CID 158558826
2-[[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246199
[2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate
CID 87884468

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)OC(=O)CNC(=O)c3cc(Br)c(OCc4cc(Cl)cc(NC(C)CC)c4)c(Br)c3)cc2Br)c1.
What is the InChIKey of [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?
The InChIKey is FXZMUYZXMALPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41Br4Cl2N3O6/c1-5-22(3)48-30-11-25(9-28(45)17-30)20-53-38-32(41)13-24(14-33(38)42)7-8-36(50)55-37(51)19-47-40(52)27-15-34(43)39(35(44)16-27)54-21-26-10-29(46)18-31(12-26)49-23(4)6-2/h9-18,22-23,48-49H,5-8,19-21H2,1-4H3,(H,47,52).
What are the key properties of [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?
[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 has a molecular weight of 1050.30 g/mol, XLogP of 12.05, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91544491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).