tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate

C27H39N3O7 — CID 67996106

IUPACtert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
SMILESCOc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC4COC(C)(C)O4)O3)c2n1
InChIInChI=1S/C27H39N3O7/c1-26(2,3)37-25(32)29-18-7-9-21(35-22(18)14-17-15-34-27(4,5)36-17)20(31)13-16-11-12-28-19-8-10-23(33-6)30-24(16)19/h8,10-12,17-18,20-22,31H,7,9,13-15H2,1-6H3,(H,29,32)/t17?,18-,20+,21+,22-/m1/s1
InChIKeyWIFPTCAZGUUVPP-CEJSSCJVSA-N
MW517.62 g/mol
LogP3.52
Rot. Bonds7

About tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate

tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate (PubChem CID 67996106) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
PubChem CID67996106
Molecular FormulaC27H39N3O7
Molecular Weight517.62 g/mol
Exact Mass517.28
IUPAC Nametert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
SMILESCOc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC4COC(C)(C)O4)O3)c2n1
InChIInChI=1S/C27H39N3O7/c1-26(2,3)37-25(32)29-18-7-9-21(35-22(18)14-17-15-34-27(4,5)36-17)20(31)13-16-11-12-28-19-8-10-23(33-6)30-24(16)19/h8,10-12,17-18,20-22,31H,7,9,13-15H2,1-6H3,(H,29,32)/t17?,18-,20+,21+,22-/m1/s1
InChIKeyWIFPTCAZGUUVPP-CEJSSCJVSA-N
XLogP3.52
TPSA121.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69193963
tert-butyl N-[1-[(2S,5R)-5-aminooxan-2-yl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 68515944
tert-butyl N-[(1S)-1-(5-aminooxan-2-yl)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 123557572
tert-butyl N-[(1S)-1-[(2S,5R)-5-aminooxan-2-yl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 67378331
tert-butyl N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69192070
benzyl N-[6-[1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
CID 77275542
N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide
CID 67996459
tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69193257
(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995789
(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995599
tert-butyl N-[4-[(1S)-1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]carbamate
CID 68631993
(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide
CID 67996415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate (CID 67996106) is tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate is COc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC4COC(C)(C)O4)O3)c2n1.
What is the InChIKey of tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate?
The InChIKey is WIFPTCAZGUUVPP-CEJSSCJVSA-N. The full InChI is InChI=1S/C27H39N3O7/c1-26(2,3)37-25(32)29-18-7-9-21(35-22(18)14-17-15-34-27(4,5)36-17)20(31)13-16-11-12-28-19-8-10-23(33-6)30-24(16)19/h8,10-12,17-18,20-22,31H,7,9,13-15H2,1-6H3,(H,29,32)/t17?,18-,20+,21+,22-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate?
tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate has a molecular weight of 517.62 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate is sourced from PubChem (CID 67996106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).