methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate

C23H32BrN3O7 — CID 66620286

IUPACmethyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CN(CC(=O)NCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H32BrN3O7/c1-14(2)20(21(31)33-6)26-19(30)13-27(22(32)34-23(3,4)5)12-18(29)25-11-17(28)15-7-9-16(24)10-8-15/h7-10,14,20H,11-13H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyRXDCOHXLTMWOER-UHFFFAOYSA-N
MW542.43 g/mol
LogP2.30
Rot. Bonds10

About methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate

methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate (PubChem CID 66620286) has the molecular formula C23H32BrN3O7 and a molecular weight of 542.43 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
PubChem CID66620286
Molecular FormulaC23H32BrN3O7
Molecular Weight542.43 g/mol
Exact Mass541.14
IUPAC Namemethyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CN(CC(=O)NCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H32BrN3O7/c1-14(2)20(21(31)33-6)26-19(30)13-27(22(32)34-23(3,4)5)12-18(29)25-11-17(28)15-7-9-16(24)10-8-15/h7-10,14,20H,11-13H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyRXDCOHXLTMWOER-UHFFFAOYSA-N
XLogP2.30
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-N-propylcarbamate
CID 70986127
methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 67991469
tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate
CID 70831107
methyl N-[(2S)-1-[[(2R)-1-[[2-(4-bromophenyl)-2-oxoethyl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89010690
tert-butyl (2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoate
CID 103775011
[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 130415211
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880028
tert-butyl (2R)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoate
CID 81003713
methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate
CID 42645188
4-bromo-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 8892305
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate (CID 66620286) is methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)CN(CC(=O)NCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate?
The InChIKey is RXDCOHXLTMWOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O7/c1-14(2)20(21(31)33-6)26-19(30)13-27(22(32)34-23(3,4)5)12-18(29)25-11-17(28)15-7-9-16(24)10-8-15/h7-10,14,20H,11-13H2,1-6H3,(H,25,29)(H,26,30).
What are the key properties of methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate has a molecular weight of 542.43 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 66620286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).