tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate

C33H41N3O6 — CID 87721119

IUPACtert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)c1ccc(C=O)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C33H41N3O6/c1-32(2,3)42-31(39)36(21-19-34-29(38)25-16-14-24(23-37)15-17-25)20-18-28-22-35-30(41-28)33(40,26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4,6-7,10-11,14-17,22-23,27,40H,5,8-9,12-13,18-21H2,1-3H3,(H,34,38)/t33-/m0/s1
InChIKeyOXEHPLYCGAIDQR-XIFFEERXSA-N
MW575.71 g/mol
LogP5.51
Rot. Bonds11

About tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate

tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate (PubChem CID 87721119) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate
PubChem CID87721119
Molecular FormulaC33H41N3O6
Molecular Weight575.71 g/mol
Exact Mass575.30
IUPAC Nametert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)c1ccc(C=O)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C33H41N3O6/c1-32(2,3)42-31(39)36(21-19-34-29(38)25-16-14-24(23-37)15-17-25)20-18-28-22-35-30(41-28)33(40,26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4,6-7,10-11,14-17,22-23,27,40H,5,8-9,12-13,18-21H2,1-3H3,(H,34,38)/t33-/m0/s1
InChIKeyOXEHPLYCGAIDQR-XIFFEERXSA-N
XLogP5.51
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate (CID 87721119) is tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCNC(=O)c1ccc(C=O)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate?
The InChIKey is OXEHPLYCGAIDQR-XIFFEERXSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-32(2,3)42-31(39)36(21-19-34-29(38)25-16-14-24(23-37)15-17-25)20-18-28-22-35-30(41-28)33(40,26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4,6-7,10-11,14-17,22-23,27,40H,5,8-9,12-13,18-21H2,1-3H3,(H,34,38)/t33-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate?
tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate has a molecular weight of 575.71 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate is sourced from PubChem (CID 87721119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).