dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate

C38H51ClN2O7Si — CID 11672097

IUPACdimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(-c2cccc(NC[C@@H](C)N(C[C@H](O[Si](C)(C)C(C)(C)C)c3cccc(Cl)c3)C(=O)OC(C)(C)C)c2)c(C(=O)OC)c1
InChIInChI=1S/C38H51ClN2O7Si/c1-25(23-40-30-17-13-14-26(21-30)31-19-18-28(34(42)45-8)22-32(31)35(43)46-9)41(36(44)47-37(2,3)4)24-33(27-15-12-16-29(39)20-27)48-49(10,11)38(5,6)7/h12-22,25,33,40H,23-24H2,1-11H3/t25-,33+/m1/s1
InChIKeyLUAWPEBALZGNPF-HPMVVLTCSA-N
MW711.37 g/mol
LogP9.38
Rot. Bonds12

About dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate

dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate (PubChem CID 11672097) has the molecular formula C38H51ClN2O7Si and a molecular weight of 711.37 g/mol. Its IUPAC name is dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate
PubChem CID11672097
Molecular FormulaC38H51ClN2O7Si
Molecular Weight711.37 g/mol
Exact Mass710.32
IUPAC Namedimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(-c2cccc(NC[C@@H](C)N(C[C@H](O[Si](C)(C)C(C)(C)C)c3cccc(Cl)c3)C(=O)OC(C)(C)C)c2)c(C(=O)OC)c1
InChIInChI=1S/C38H51ClN2O7Si/c1-25(23-40-30-17-13-14-26(21-30)31-19-18-28(34(42)45-8)22-32(31)35(43)46-9)41(36(44)47-37(2,3)4)24-33(27-15-12-16-29(39)20-27)48-49(10,11)38(5,6)7/h12-22,25,33,40H,23-24H2,1-11H3/t25-,33+/m1/s1
InChIKeyLUAWPEBALZGNPF-HPMVVLTCSA-N
XLogP9.38
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.37
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(trifluoromethyl)phenyl]acetate
CID 70170840
ethyl 2-[4-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]propanoate
CID 10941150
methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate
CID 91212018
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-methoxyphenyl]benzoate
CID 24822315
3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 159945768
tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
CID 107246027
methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
CID 59364370
ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate
CID 67809990
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 4-[(1R)-1-[[2-amino-2-(3-chlorophenyl)acetyl]amino]propyl]benzoate
CID 71243030
methyl 3-(2-phenylpropylamino)benzoate
CID 43321749

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate (CID 11672097) is dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate is COC(=O)c1ccc(-c2cccc(NC[C@@H](C)N(C[C@H](O[Si](C)(C)C(C)(C)C)c3cccc(Cl)c3)C(=O)OC(C)(C)C)c2)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate?
The InChIKey is LUAWPEBALZGNPF-HPMVVLTCSA-N. The full InChI is InChI=1S/C38H51ClN2O7Si/c1-25(23-40-30-17-13-14-26(21-30)31-19-18-28(34(42)45-8)22-32(31)35(43)46-9)41(36(44)47-37(2,3)4)24-33(27-15-12-16-29(39)20-27)48-49(10,11)38(5,6)7/h12-22,25,33,40H,23-24H2,1-11H3/t25-,33+/m1/s1.
What are the key properties of dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate?
dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate has a molecular weight of 711.37 g/mol, XLogP of 9.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 11672097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).