dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate

C34H40N2O8S — CID 67471739

IUPACdimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate
SMILESCCCCOc1c(C(=O)OC)n([C@H](CNC(=O)OC(C)(C)C)C2c3ccccc3CSc3ccccc32)cc(C(=O)OC)c1=O
InChIInChI=1S/C34H40N2O8S/c1-7-8-17-43-30-28(32(39)42-6)36(19-24(29(30)37)31(38)41-5)25(18-35-33(40)44-34(2,3)4)27-22-14-10-9-13-21(22)20-45-26-16-12-11-15-23(26)27/h9-16,19,25,27H,7-8,17-18,20H2,1-6H3,(H,35,40)/t25-,27?/m1/s1
InChIKeyJCUVJCYBWXGIBU-CSMDKSQMSA-N
MW636.77 g/mol
LogP6.10
Rot. Bonds10

About dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate

dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate (PubChem CID 67471739) has the molecular formula C34H40N2O8S and a molecular weight of 636.77 g/mol. Its IUPAC name is dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate
PubChem CID67471739
Molecular FormulaC34H40N2O8S
Molecular Weight636.77 g/mol
Exact Mass636.25
IUPAC Namedimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate
SMILESCCCCOc1c(C(=O)OC)n([C@H](CNC(=O)OC(C)(C)C)C2c3ccccc3CSc3ccccc32)cc(C(=O)OC)c1=O
InChIInChI=1S/C34H40N2O8S/c1-7-8-17-43-30-28(32(39)42-6)36(19-24(29(30)37)31(38)41-5)25(18-35-33(40)44-34(2,3)4)27-22-14-10-9-13-21(22)20-45-26-16-12-11-15-23(26)27/h9-16,19,25,27H,7-8,17-18,20H2,1-6H3,(H,35,40)/t25-,27?/m1/s1
InChIKeyJCUVJCYBWXGIBU-CSMDKSQMSA-N
XLogP6.10
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate (CID 67471739) is dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate is CCCCOc1c(C(=O)OC)n([C@H](CNC(=O)OC(C)(C)C)C2c3ccccc3CSc3ccccc32)cc(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate?
The InChIKey is JCUVJCYBWXGIBU-CSMDKSQMSA-N. The full InChI is InChI=1S/C34H40N2O8S/c1-7-8-17-43-30-28(32(39)42-6)36(19-24(29(30)37)31(38)41-5)25(18-35-33(40)44-34(2,3)4)27-22-14-10-9-13-21(22)20-45-26-16-12-11-15-23(26)27/h9-16,19,25,27H,7-8,17-18,20H2,1-6H3,(H,35,40)/t25-,27?/m1/s1.
What are the key properties of dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate?
dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate has a molecular weight of 636.77 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate is sourced from PubChem (CID 67471739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).