tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate

C32H38F2N4O6 — CID 141249134

IUPACtert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
SMILESCOc1ccc2nccc(CC[C@@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@@H](CC(=O)NO)O3)c2n1
InChIInChI=1S/C32H38F2N4O6/c1-32(2,3)44-31(40)38(17-5-6-21-18-22(33)8-11-24(21)34)26-13-10-23(43-27(26)19-28(39)37-41)9-7-20-15-16-35-25-12-14-29(42-4)36-30(20)25/h5-6,8,11-12,14-16,18,23,26-27,41H,7,9-10,13,17,19H2,1-4H3,(H,37,39)/b6-5+/t23-,26-,27-/m1/s1
InChIKeyFKKIYHVKHVNFLA-CDEZIDNCSA-N
MW612.67 g/mol
LogP5.61
Rot. Bonds10

About tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate

tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate (PubChem CID 141249134) has the molecular formula C32H38F2N4O6 and a molecular weight of 612.67 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
PubChem CID141249134
Molecular FormulaC32H38F2N4O6
Molecular Weight612.67 g/mol
Exact Mass612.28
IUPAC Nametert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
SMILESCOc1ccc2nccc(CC[C@@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@@H](CC(=O)NO)O3)c2n1
InChIInChI=1S/C32H38F2N4O6/c1-32(2,3)44-31(40)38(17-5-6-21-18-22(33)8-11-24(21)34)26-13-10-23(43-27(26)19-28(39)37-41)9-7-20-15-16-35-25-12-14-29(42-4)36-30(20)25/h5-6,8,11-12,14-16,18,23,26-27,41H,7,9-10,13,17,19H2,1-4H3,(H,37,39)/b6-5+/t23-,26-,27-/m1/s1
InChIKeyFKKIYHVKHVNFLA-CDEZIDNCSA-N
XLogP5.61
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate (CID 141249134) is tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]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(=O)NO)O3)c2n1.
What is the InChIKey of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate?
The InChIKey is FKKIYHVKHVNFLA-CDEZIDNCSA-N. The full InChI is InChI=1S/C32H38F2N4O6/c1-32(2,3)44-31(40)38(17-5-6-21-18-22(33)8-11-24(21)34)26-13-10-23(43-27(26)19-28(39)37-41)9-7-20-15-16-35-25-12-14-29(42-4)36-30(20)25/h5-6,8,11-12,14-16,18,23,26-27,41H,7,9-10,13,17,19H2,1-4H3,(H,37,39)/b6-5+/t23-,26-,27-/m1/s1.
What are the key properties of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate?
tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate has a molecular weight of 612.67 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2R,3R,6R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate is sourced from PubChem (CID 141249134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).