tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate

C33H39F2N3O5 — CID 88546190

IUPACtert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
SMILESCOc1ccc2nccc(CC[C@@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@@H](CC(N)=O)O3)c2c1
InChIInChI=1S/C33H39F2N3O5/c1-33(2,3)43-32(40)38(17-5-6-22-18-23(34)8-12-27(22)35)29-14-11-24(42-30(29)20-31(36)39)9-7-21-15-16-37-28-13-10-25(41-4)19-26(21)28/h5-6,8,10,12-13,15-16,18-19,24,29-30H,7,9,11,14,17,20H2,1-4H3,(H2,36,39)/b6-5+/t24-,29-,30-/m1/s1
InChIKeyNGJIVWUVSANQDZ-LQJKTPBBSA-N
MW595.69 g/mol
LogP6.20
Rot. Bonds10

About tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate

tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate (PubChem CID 88546190) has the molecular formula C33H39F2N3O5 and a molecular weight of 595.69 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
PubChem CID88546190
Molecular FormulaC33H39F2N3O5
Molecular Weight595.69 g/mol
Exact Mass595.29
IUPAC Nametert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
SMILESCOc1ccc2nccc(CC[C@@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@@H](CC(N)=O)O3)c2c1
InChIInChI=1S/C33H39F2N3O5/c1-33(2,3)43-32(40)38(17-5-6-22-18-23(34)8-12-27(22)35)29-14-11-24(42-30(29)20-31(36)39)9-7-21-15-16-37-28-13-10-25(41-4)19-26(21)28/h5-6,8,10,12-13,15-16,18-19,24,29-30H,7,9,11,14,17,20H2,1-4H3,(H2,36,39)/b6-5+/t24-,29-,30-/m1/s1
InChIKeyNGJIVWUVSANQDZ-LQJKTPBBSA-N
XLogP6.20
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate
CID 69182759
tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
CID 69182757
2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid
CID 69191912
tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate
CID 87729471
2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride
CID 69184699
(2S)-3-[(2R,3R,6R)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-fluoroquinolin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67996907
(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide
CID 67996121
N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 66921350
[1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl] N-[2-(2,5-difluorophenyl)ethenyl]carbamate
CID 68569352
(2S)-3-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995608
(2R)-3-[(2R,3R,6R)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995398
(1S)-2-[(2S,5R,6S)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(hydroxymethyl)oxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 24783377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate (CID 88546190) is tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate is COc1ccc2nccc(CC[C@@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@@H](CC(N)=O)O3)c2c1.
What is the InChIKey of tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
The InChIKey is NGJIVWUVSANQDZ-LQJKTPBBSA-N. The full InChI is InChI=1S/C33H39F2N3O5/c1-33(2,3)43-32(40)38(17-5-6-22-18-23(34)8-12-27(22)35)29-14-11-24(42-30(29)20-31(36)39)9-7-21-15-16-37-28-13-10-25(41-4)19-26(21)28/h5-6,8,10,12-13,15-16,18-19,24,29-30H,7,9,11,14,17,20H2,1-4H3,(H2,36,39)/b6-5+/t24-,29-,30-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate has a molecular weight of 595.69 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 88546190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).