1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

C30H33ClFN3O9 — CID 123498273

IUPAC1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
SMILESCOc1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OC(C)OC(=O)OC2CCCCC2)on1
InChIInChI=1S/C30H33ClFN3O9/c1-18(42-30(39)43-22-6-4-3-5-7-22)41-29(38)25(36)17-35(33-28(37)26-15-27(40-2)34-44-26)16-19-8-10-20(11-9-19)23-14-21(31)12-13-24(23)32/h8-15,18,22,25,36H,3-7,16-17H2,1-2H3,(H,33,37)
InChIKeyLVKAYLUSTSLVMY-UHFFFAOYSA-N
MW634.06 g/mol
LogP5.03
Rot. Bonds12

About 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (PubChem CID 123498273) has the molecular formula C30H33ClFN3O9 and a molecular weight of 634.06 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
PubChem CID123498273
Molecular FormulaC30H33ClFN3O9
Molecular Weight634.06 g/mol
Exact Mass633.19
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
SMILESCOc1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OC(C)OC(=O)OC2CCCCC2)on1
InChIInChI=1S/C30H33ClFN3O9/c1-18(42-30(39)43-22-6-4-3-5-7-22)41-29(38)25(36)17-35(33-28(37)26-15-27(40-2)34-44-26)16-19-8-10-20(11-9-19)23-14-21(31)12-13-24(23)32/h8-15,18,22,25,36H,3-7,16-17H2,1-2H3,(H,33,37)
InChIKeyLVKAYLUSTSLVMY-UHFFFAOYSA-N
XLogP5.03
TPSA149.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.06
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (CID 123498273) is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is COc1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OC(C)OC(=O)OC2CCCCC2)on1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
The InChIKey is LVKAYLUSTSLVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN3O9/c1-18(42-30(39)43-22-6-4-3-5-7-22)41-29(38)25(36)17-35(33-28(37)26-15-27(40-2)34-44-26)16-19-8-10-20(11-9-19)23-14-21(31)12-13-24(23)32/h8-15,18,22,25,36H,3-7,16-17H2,1-2H3,(H,33,37).
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate has a molecular weight of 634.06 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 123498273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).