tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate

C33H50N6O4 — CID 59451309

IUPACtert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCNc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O)CC(N)=O
InChIInChI=1S/C33H50N6O4/c1-33(2,3)43-30(41)22-37(21-29(34)40)18-17-35-31-32(42)39(28-14-10-9-13-27(28)36-31)26-19-24-15-16-25(20-26)38(24)23-11-7-5-4-6-8-12-23/h9-10,13-14,23-26H,4-8,11-12,15-22H2,1-3H3,(H2,34,40)(H,35,36)/t24-,25+,26?
InChIKeyVHVLCQMWALYTBY-IQCGEYIDSA-N
MW594.80 g/mol
LogP4.22
Rot. Bonds10

About tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate

tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate (PubChem CID 59451309) has the molecular formula C33H50N6O4 and a molecular weight of 594.80 g/mol. Its IUPAC name is tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate
PubChem CID59451309
Molecular FormulaC33H50N6O4
Molecular Weight594.80 g/mol
Exact Mass594.39
IUPAC Nametert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCNc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O)CC(N)=O
InChIInChI=1S/C33H50N6O4/c1-33(2,3)43-30(41)22-37(21-29(34)40)18-17-35-31-32(42)39(28-14-10-9-13-27(28)36-31)26-19-24-15-16-25(20-26)38(24)23-11-7-5-4-6-8-12-23/h9-10,13-14,23-26H,4-8,11-12,15-22H2,1-3H3,(H2,34,40)(H,35,36)/t24-,25+,26?
InChIKeyVHVLCQMWALYTBY-IQCGEYIDSA-N
XLogP4.22
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.80
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate (CID 59451309) is tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate is CC(C)(C)OC(=O)CN(CCNc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O)CC(N)=O.
What is the InChIKey of tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate?
The InChIKey is VHVLCQMWALYTBY-IQCGEYIDSA-N. The full InChI is InChI=1S/C33H50N6O4/c1-33(2,3)43-30(41)22-37(21-29(34)40)18-17-35-31-32(42)39(28-14-10-9-13-27(28)36-31)26-19-24-15-16-25(20-26)38(24)23-11-7-5-4-6-8-12-23/h9-10,13-14,23-26H,4-8,11-12,15-22H2,1-3H3,(H2,34,40)(H,35,36)/t24-,25+,26?.
What are the key properties of tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate?
tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate has a molecular weight of 594.80 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate is sourced from PubChem (CID 59451309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).