tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate

C33H44N4O6 — CID 158083336

IUPACtert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate
SMILESCCc1cnc2c(C(=O)Cc3cnccc3N3C[C@H](C)C[C@H](CC(=O)OC(C)(C)C)C3)c(NC(=O)OC(C)(C)C)oc2c1
InChIInChI=1S/C33H44N4O6/c1-9-21-13-26-29(35-16-21)28(30(41-26)36-31(40)43-33(6,7)8)25(38)15-23-17-34-11-10-24(23)37-18-20(2)12-22(19-37)14-27(39)42-32(3,4)5/h10-11,13,16-17,20,22H,9,12,14-15,18-19H2,1-8H3,(H,36,40)/t20-,22-/m1/s1
InChIKeyFNFGHOFCWCNFLF-IFMALSPDSA-N
MW592.74 g/mol
LogP6.75
Rot. Bonds8

About tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate

tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate (PubChem CID 158083336) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate
PubChem CID158083336
Molecular FormulaC33H44N4O6
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC Nametert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate
SMILESCCc1cnc2c(C(=O)Cc3cnccc3N3C[C@H](C)C[C@H](CC(=O)OC(C)(C)C)C3)c(NC(=O)OC(C)(C)C)oc2c1
InChIInChI=1S/C33H44N4O6/c1-9-21-13-26-29(35-16-21)28(30(41-26)36-31(40)43-33(6,7)8)25(38)15-23-17-34-11-10-24(23)37-18-20(2)12-22(19-37)14-27(39)42-32(3,4)5/h10-11,13,16-17,20,22H,9,12,14-15,18-19H2,1-8H3,(H,36,40)/t20-,22-/m1/s1
InChIKeyFNFGHOFCWCNFLF-IFMALSPDSA-N
XLogP6.75
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-methyl-1-[3-[[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 123762146
1-[2-amino-6-(difluoromethoxy)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethanone
CID 149305656
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(2-amino-6-propylfuro[3,2-b]pyridin-3-yl)ethanone
CID 147438497
tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]acetate
CID 159979567
tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate
CID 159485959
tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 123274368
1-(2-amino-6-methylfuro[3,2-b]pyridin-3-yl)-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone
CID 158905477
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylpiperidin-1-yl]-3-pyridinyl]-1-(2-amino-6-propylfuro[3,2-b]pyridin-3-yl)ethanone
CID 157263192
1-[2-amino-6-[(3-methoxypyrrolidin-1-yl)methyl]furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone
CID 160548676
tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 158758384
1-[2-amino-6-(3-morpholin-4-ylpropyl)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]ethanone
CID 158436872
tert-butyl N-[4-[(3S,5R)-3,5-dimethyl-4-(methylamino)piperidin-1-yl]-3-pyridinyl]carbamate;methane
CID 158140045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate (CID 158083336) is tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate is CCc1cnc2c(C(=O)Cc3cnccc3N3C[C@H](C)C[C@H](CC(=O)OC(C)(C)C)C3)c(NC(=O)OC(C)(C)C)oc2c1.
What is the InChIKey of tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate?
The InChIKey is FNFGHOFCWCNFLF-IFMALSPDSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-9-21-13-26-29(35-16-21)28(30(41-26)36-31(40)43-33(6,7)8)25(38)15-23-17-34-11-10-24(23)37-18-20(2)12-22(19-37)14-27(39)42-32(3,4)5/h10-11,13,16-17,20,22H,9,12,14-15,18-19H2,1-8H3,(H,36,40)/t20-,22-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate?
tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate has a molecular weight of 592.74 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate is sourced from PubChem (CID 158083336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).