tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C39H75N3O8Si2 — CID 23281677

IUPACtert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1[C@@H](CC(=O)CCCCO[Si](C)(C)C(C)(C)C)CC[C@H]1CC(=O)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H75N3O8Si2/c1-36(2,3)49-34(45)40-33(41-35(46)50-37(4,5)6)42-29(27-31(43)21-17-19-25-47-51(13,14)38(7,8)9)23-24-30(42)28-32(44)22-18-20-26-48-52(15,16)39(10,11)12/h29-30H,17-28H2,1-16H3,(H,40,41,45,46)/t29-,30+
InChIKeyMPTXWDFWGFQEGD-RNPORBBMSA-N
MW770.21 g/mol
LogP9.94
Rot. Bonds16

About tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 23281677) has the molecular formula C39H75N3O8Si2 and a molecular weight of 770.21 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID23281677
Molecular FormulaC39H75N3O8Si2
Molecular Weight770.21 g/mol
Exact Mass769.51
IUPAC Nametert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1[C@@H](CC(=O)CCCCO[Si](C)(C)C(C)(C)C)CC[C@H]1CC(=O)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H75N3O8Si2/c1-36(2,3)49-34(45)40-33(41-35(46)50-37(4,5)6)42-29(27-31(43)21-17-19-25-47-51(13,14)38(7,8)9)23-24-30(42)28-32(44)22-18-20-26-48-52(15,16)39(10,11)12/h29-30H,17-28H2,1-16H3,(H,40,41,45,46)/t29-,30+
InChIKeyMPTXWDFWGFQEGD-RNPORBBMSA-N
XLogP9.94
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.21
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 23281677) is tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1[C@@H](CC(=O)CCCCO[Si](C)(C)C(C)(C)C)CC[C@H]1CC(=O)CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is MPTXWDFWGFQEGD-RNPORBBMSA-N. The full InChI is InChI=1S/C39H75N3O8Si2/c1-36(2,3)49-34(45)40-33(41-35(46)50-37(4,5)6)42-29(27-31(43)21-17-19-25-47-51(13,14)38(7,8)9)23-24-30(42)28-32(44)22-18-20-26-48-52(15,16)39(10,11)12/h29-30H,17-28H2,1-16H3,(H,40,41,45,46)/t29-,30+.
What are the key properties of tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 770.21 g/mol, XLogP of 9.94, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[(2R,5S)-2,5-bis[6-[tert-butyl(dimethyl)silyl]oxy-2-oxohexyl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 23281677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).