[(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate

C26H35N3O6 — CID 67300842

IUPAC[(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate
SMILESCC(C)[C@](CCC(=O)N1CCOC(C2CCCCC2)C1)(OC(N)=O)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H35N3O6/c1-17(2)26(35-25(27)32,23(31)24-28-19-10-6-7-11-20(19)34-24)13-12-22(30)29-14-15-33-21(16-29)18-8-4-3-5-9-18/h6-7,10-11,17-18,21H,3-5,8-9,12-16H2,1-2H3,(H2,27,32)/t21?,26-/m0/s1
InChIKeyYOTVRZBCQBGAIG-UQTORGHUSA-N
MW485.58 g/mol
LogP4.09
Rot. Bonds8

About [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate

[(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate (PubChem CID 67300842) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate
PubChem CID67300842
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name[(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate
SMILESCC(C)[C@](CCC(=O)N1CCOC(C2CCCCC2)C1)(OC(N)=O)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H35N3O6/c1-17(2)26(35-25(27)32,23(31)24-28-19-10-6-7-11-20(19)34-24)13-12-22(30)29-14-15-33-21(16-29)18-8-4-3-5-9-18/h6-7,10-11,17-18,21H,3-5,8-9,12-16H2,1-2H3,(H2,27,32)/t21?,26-/m0/s1
InChIKeyYOTVRZBCQBGAIG-UQTORGHUSA-N
XLogP4.09
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate?
The IUPAC name of [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate (CID 67300842) is [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate.
What is the SMILES notation for [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate?
The canonical SMILES for [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate is CC(C)[C@](CCC(=O)N1CCOC(C2CCCCC2)C1)(OC(N)=O)C(=O)c1nc2ccccc2o1.
What is the InChIKey of [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate?
The InChIKey is YOTVRZBCQBGAIG-UQTORGHUSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-17(2)26(35-25(27)32,23(31)24-28-19-10-6-7-11-20(19)34-24)13-12-22(30)29-14-15-33-21(16-29)18-8-4-3-5-9-18/h6-7,10-11,17-18,21H,3-5,8-9,12-16H2,1-2H3,(H2,27,32)/t21?,26-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate?
[(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate has a molecular weight of 485.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzoxazole-2-carbonyl)-6-(2-cyclohexylmorpholin-4-yl)-2-methyl-6-oxohexan-3-yl] carbamate is sourced from PubChem (CID 67300842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).