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

C23H32BrN3O7 — CID 59610906

IUPACmethyl (2S)-2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](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)/t20-/m0/s1
InChIKeyRXDCOHXLTMWOER-FQEVSTJZSA-N
MW542.43 g/mol
LogP2.30
Rot. Bonds10

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

methyl (2S)-2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate (PubChem CID 59610906) has the molecular formula C23H32BrN3O7 and a molecular weight of 542.43 g/mol. Its IUPAC name is methyl (2S)-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 (2S)-2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
PubChem CID59610906
Molecular FormulaC23H32BrN3O7
Molecular Weight542.43 g/mol
Exact Mass541.14
IUPAC Namemethyl (2S)-2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](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)/t20-/m0/s1
InChIKeyRXDCOHXLTMWOER-FQEVSTJZSA-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 (2S)-2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-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 (2S)-2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate (CID 59610906) is methyl (2S)-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 (2S)-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 (2S)-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@@H](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 (2S)-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-FQEVSTJZSA-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)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate?
methyl (2S)-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 (2S)-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 59610906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).