tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate

C28H40N4O6 — CID 101205635

IUPACtert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate
SMILESC=CCO[C@H](CNC(=O)OC(C)(C)C)c1nc2ccccc2nc1[C@@H](CNC(=O)OC(C)(C)C)OCC=C
InChIInChI=1S/C28H40N4O6/c1-9-15-35-21(17-29-25(33)37-27(3,4)5)23-24(32-20-14-12-11-13-19(20)31-23)22(36-16-10-2)18-30-26(34)38-28(6,7)8/h9-14,21-22H,1-2,15-18H2,3-8H3,(H,29,33)(H,30,34)/t21-,22-/m1/s1
InChIKeyXYTKOXPTGKGXKX-FGZHOGPDSA-N
MW528.65 g/mol
LogP5.17
Rot. Bonds12

About tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate

tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate (PubChem CID 101205635) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate
PubChem CID101205635
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Nametert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate
SMILESC=CCO[C@H](CNC(=O)OC(C)(C)C)c1nc2ccccc2nc1[C@@H](CNC(=O)OC(C)(C)C)OCC=C
InChIInChI=1S/C28H40N4O6/c1-9-15-35-21(17-29-25(33)37-27(3,4)5)23-24(32-20-14-12-11-13-19(20)31-23)22(36-16-10-2)18-30-26(34)38-28(6,7)8/h9-14,21-22H,1-2,15-18H2,3-8H3,(H,29,33)(H,30,34)/t21-,22-/m1/s1
InChIKeyXYTKOXPTGKGXKX-FGZHOGPDSA-N
XLogP5.17
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate (CID 101205635) is tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate is C=CCO[C@H](CNC(=O)OC(C)(C)C)c1nc2ccccc2nc1[C@@H](CNC(=O)OC(C)(C)C)OCC=C.
What is the InChIKey of tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate?
The InChIKey is XYTKOXPTGKGXKX-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-9-15-35-21(17-29-25(33)37-27(3,4)5)23-24(32-20-14-12-11-13-19(20)31-23)22(36-16-10-2)18-30-26(34)38-28(6,7)8/h9-14,21-22H,1-2,15-18H2,3-8H3,(H,29,33)(H,30,34)/t21-,22-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate?
tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate has a molecular weight of 528.65 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[3-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enoxyethyl]quinoxalin-2-yl]-2-prop-2-enoxyethyl]carbamate is sourced from PubChem (CID 101205635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).