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

C32H38F2N4O5 — CID 69192176

IUPACtert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
SMILESCOc1ccc2nccc(CC[C@@H]3CC(C)[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@H](C(N)=O)O3)c2n1
InChIInChI=1S/C32H38F2N4O5/c1-19-17-23(10-8-20-14-15-36-25-12-13-26(41-5)37-27(20)25)42-29(30(35)39)28(19)38(31(40)43-32(2,3)4)16-6-7-21-18-22(33)9-11-24(21)34/h6-7,9,11-15,18-19,23,28-29H,8,10,16-17H2,1-5H3,(H2,35,39)/b7-6+/t19?,23-,28-,29-/m1/s1
InChIKeyLLZJYBACCDTLPZ-ZEYVGXNASA-N
MW596.68 g/mol
LogP5.45
Rot. Bonds9

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

tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate (PubChem CID 69192176) has the molecular formula C32H38F2N4O5 and a molecular weight of 596.68 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
PubChem CID69192176
Molecular FormulaC32H38F2N4O5
Molecular Weight596.68 g/mol
Exact Mass596.28
IUPAC Nametert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
SMILESCOc1ccc2nccc(CC[C@@H]3CC(C)[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@H](C(N)=O)O3)c2n1
InChIInChI=1S/C32H38F2N4O5/c1-19-17-23(10-8-20-14-15-36-25-12-13-26(41-5)37-27(20)25)42-29(30(35)39)28(19)38(31(40)43-32(2,3)4)16-6-7-21-18-22(33)9-11-24(21)34/h6-7,9,11-15,18-19,23,28-29H,8,10,16-17H2,1-5H3,(H2,35,39)/b7-6+/t19?,23-,28-,29-/m1/s1
InChIKeyLLZJYBACCDTLPZ-ZEYVGXNASA-N
XLogP5.45
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate (CID 69192176) is tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-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-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate is COc1ccc2nccc(CC[C@@H]3CC(C)[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@H](C(N)=O)O3)c2n1.
What is the InChIKey of tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
The InChIKey is LLZJYBACCDTLPZ-ZEYVGXNASA-N. The full InChI is InChI=1S/C32H38F2N4O5/c1-19-17-23(10-8-20-14-15-36-25-12-13-26(41-5)37-27(20)25)42-29(30(35)39)28(19)38(31(40)43-32(2,3)4)16-6-7-21-18-22(33)9-11-24(21)34/h6-7,9,11-15,18-19,23,28-29H,8,10,16-17H2,1-5H3,(H2,35,39)/b7-6+/t19?,23-,28-,29-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate has a molecular weight of 596.68 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,6R)-2-carbamoyl-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-methyloxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 69192176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).