[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate

C26H37N3O6 — CID 71081582

IUPAC[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C26H37N3O6/c1-2-8-20(23(30)24-27-19-11-6-7-12-21(19)34-24)28-26(32)35-22(17-18-9-4-3-5-10-18)25(31)29-13-15-33-16-14-29/h6-7,11-12,18,20,22-23,30H,2-5,8-10,13-17H2,1H3,(H,28,32)/t20-,22-,23?/m0/s1
InChIKeyDVDZVISSEKLCCA-XWQVQCDNSA-N
MW487.60 g/mol
LogP3.95
Rot. Bonds9

About [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate

[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate (PubChem CID 71081582) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate
PubChem CID71081582
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Name[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C26H37N3O6/c1-2-8-20(23(30)24-27-19-11-6-7-12-21(19)34-24)28-26(32)35-22(17-18-9-4-3-5-10-18)25(31)29-13-15-33-16-14-29/h6-7,11-12,18,20,22-23,30H,2-5,8-10,13-17H2,1H3,(H,28,32)/t20-,22-,23?/m0/s1
InChIKeyDVDZVISSEKLCCA-XWQVQCDNSA-N
XLogP3.95
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate?
The IUPAC name of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate (CID 71081582) is [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate is CCC[C@H](NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1)C(O)c1nc2ccccc2o1.
What is the InChIKey of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate?
The InChIKey is DVDZVISSEKLCCA-XWQVQCDNSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-2-8-20(23(30)24-27-19-11-6-7-12-21(19)34-24)28-26(32)35-22(17-18-9-4-3-5-10-18)25(31)29-13-15-33-16-14-29/h6-7,11-12,18,20,22-23,30H,2-5,8-10,13-17H2,1H3,(H,28,32)/t20-,22-,23?/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate?
[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate is sourced from PubChem (CID 71081582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).