2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate

C42H52N4O10 — CID 139312923

IUPAC2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate
SMILESO=C(NCCOC(=O)C1CCCCC1OC1CCC1OC1CCCCC1C(=O)OCCNC(=O)c1cccc(C2=NCCO2)c1)c1cccc(C2=NCCO2)c1
InChIInChI=1S/C42H52N4O10/c47-37(27-7-5-9-29(25-27)39-45-19-21-51-39)43-17-23-53-41(49)31-11-1-3-13-33(31)55-35-15-16-36(35)56-34-14-4-2-12-32(34)42(50)54-24-18-44-38(48)28-8-6-10-30(26-28)40-46-20-22-52-40/h5-10,25-26,31-36H,1-4,11-24H2,(H,43,47)(H,44,48)
InChIKeyACELIBRZJABALL-UHFFFAOYSA-N
MW772.90 g/mol
LogP4.17
Rot. Bonds16

About 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate

2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate (PubChem CID 139312923) has the molecular formula C42H52N4O10 and a molecular weight of 772.90 g/mol. Its IUPAC name is 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate
PubChem CID139312923
Molecular FormulaC42H52N4O10
Molecular Weight772.90 g/mol
Exact Mass772.37
IUPAC Name2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate
SMILESO=C(NCCOC(=O)C1CCCCC1OC1CCC1OC1CCCCC1C(=O)OCCNC(=O)c1cccc(C2=NCCO2)c1)c1cccc(C2=NCCO2)c1
InChIInChI=1S/C42H52N4O10/c47-37(27-7-5-9-29(25-27)39-45-19-21-51-39)43-17-23-53-41(49)31-11-1-3-13-33(31)55-35-15-16-36(35)56-34-14-4-2-12-32(34)42(50)54-24-18-44-38(48)28-8-6-10-30(26-28)40-46-20-22-52-40/h5-10,25-26,31-36H,1-4,11-24H2,(H,43,47)(H,44,48)
InChIKeyACELIBRZJABALL-UHFFFAOYSA-N
XLogP4.17
TPSA172.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate?
The IUPAC name of 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate (CID 139312923) is 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate is O=C(NCCOC(=O)C1CCCCC1OC1CCC1OC1CCCCC1C(=O)OCCNC(=O)c1cccc(C2=NCCO2)c1)c1cccc(C2=NCCO2)c1.
What is the InChIKey of 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate?
The InChIKey is ACELIBRZJABALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N4O10/c47-37(27-7-5-9-29(25-27)39-45-19-21-51-39)43-17-23-53-41(49)31-11-1-3-13-33(31)55-35-15-16-36(35)56-34-14-4-2-12-32(34)42(50)54-24-18-44-38(48)28-8-6-10-30(26-28)40-46-20-22-52-40/h5-10,25-26,31-36H,1-4,11-24H2,(H,43,47)(H,44,48).
What are the key properties of 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate?
2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate has a molecular weight of 772.90 g/mol, XLogP of 4.17, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethyl 2-[2-[2-[2-[[3-(4,5-dihydro-1,3-oxazol-2-yl)benzoyl]amino]ethoxycarbonyl]cyclohexyl]oxycyclobutyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 139312923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).