[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate

C25H27N3O6 — CID 67301294

IUPAC[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate
SMILESNC(=O)O[C@](CCC(=O)c1nc2ccccc2o1)(CCc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C25H27N3O6/c26-24(31)34-25(12-10-18-6-2-1-3-7-18,23(30)28-14-16-32-17-15-28)13-11-20(29)22-27-19-8-4-5-9-21(19)33-22/h1-9H,10-17H2,(H2,26,31)/t25-/m0/s1
InChIKeyOJRGNDUIKZQBMZ-VWLOTQADSA-N
MW465.51 g/mol
LogP3.12
Rot. Bonds9

About [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate

[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate (PubChem CID 67301294) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate
PubChem CID67301294
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate
SMILESNC(=O)O[C@](CCC(=O)c1nc2ccccc2o1)(CCc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C25H27N3O6/c26-24(31)34-25(12-10-18-6-2-1-3-7-18,23(30)28-14-16-32-17-15-28)13-11-20(29)22-27-19-8-4-5-9-21(19)33-22/h1-9H,10-17H2,(H2,26,31)/t25-/m0/s1
InChIKeyOJRGNDUIKZQBMZ-VWLOTQADSA-N
XLogP3.12
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate?
The IUPAC name of [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate (CID 67301294) is [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate.
What is the SMILES notation for [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate?
The canonical SMILES for [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate is NC(=O)O[C@](CCC(=O)c1nc2ccccc2o1)(CCc1ccccc1)C(=O)N1CCOCC1.
What is the InChIKey of [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate?
The InChIKey is OJRGNDUIKZQBMZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O6/c26-24(31)34-25(12-10-18-6-2-1-3-7-18,23(30)28-14-16-32-17-15-28)13-11-20(29)22-27-19-8-4-5-9-21(19)33-22/h1-9H,10-17H2,(H2,26,31)/t25-/m0/s1.
What are the key properties of [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate?
[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate has a molecular weight of 465.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate is sourced from PubChem (CID 67301294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).