[(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate

C26H30FN3O4 — CID 145082299

IUPAC[(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate
SMILESCC[C@H](CNC(C)=O)OC(=O)Nc1ccc(-c2ccc(CNCc3ccc(C)o3)cc2)c(F)c1
InChIInChI=1S/C26H30FN3O4/c1-4-22(16-29-18(3)31)34-26(32)30-21-10-12-24(25(27)13-21)20-8-6-19(7-9-20)14-28-15-23-11-5-17(2)33-23/h5-13,22,28H,4,14-16H2,1-3H3,(H,29,31)(H,30,32)/t22-/m1/s1
InChIKeySSGYWEMBVNYMBH-JOCHJYFZSA-N
MW467.54 g/mol
LogP5.15
Rot. Bonds10

About [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate

[(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate (PubChem CID 145082299) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate
PubChem CID145082299
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name[(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate
SMILESCC[C@H](CNC(C)=O)OC(=O)Nc1ccc(-c2ccc(CNCc3ccc(C)o3)cc2)c(F)c1
InChIInChI=1S/C26H30FN3O4/c1-4-22(16-29-18(3)31)34-26(32)30-21-10-12-24(25(27)13-21)20-8-6-19(7-9-20)14-28-15-23-11-5-17(2)33-23/h5-13,22,28H,4,14-16H2,1-3H3,(H,29,31)(H,30,32)/t22-/m1/s1
InChIKeySSGYWEMBVNYMBH-JOCHJYFZSA-N
XLogP5.15
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate?
The IUPAC name of [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate (CID 145082299) is [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate.
What is the SMILES notation for [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate?
The canonical SMILES for [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate is CC[C@H](CNC(C)=O)OC(=O)Nc1ccc(-c2ccc(CNCc3ccc(C)o3)cc2)c(F)c1.
What is the InChIKey of [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate?
The InChIKey is SSGYWEMBVNYMBH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-4-22(16-29-18(3)31)34-26(32)30-21-10-12-24(25(27)13-21)20-8-6-19(7-9-20)14-28-15-23-11-5-17(2)33-23/h5-13,22,28H,4,14-16H2,1-3H3,(H,29,31)(H,30,32)/t22-/m1/s1.
What are the key properties of [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate?
[(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate has a molecular weight of 467.54 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-acetamidobutan-2-yl] N-[3-fluoro-4-[4-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 145082299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).