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

C35H34ClF2N3O8 — CID 118977887

IUPAC1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C(O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C35H34ClF2N3O8/c1-21(47-35(45)48-25-7-3-2-4-8-25)46-34(44)31(42)20-41(19-22-11-13-23(14-12-22)27-17-24(36)15-16-29(27)38)39-33(43)32-18-30(40-49-32)26-9-5-6-10-28(26)37/h5-6,9-18,21,25,31,42H,2-4,7-8,19-20H2,1H3,(H,39,43)
InChIKeyVSVXSEVCOXJVKY-UHFFFAOYSA-N
MW698.12 g/mol
LogP6.82
Rot. Bonds12

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

1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate (PubChem CID 118977887) has the molecular formula C35H34ClF2N3O8 and a molecular weight of 698.12 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate
PubChem CID118977887
Molecular FormulaC35H34ClF2N3O8
Molecular Weight698.12 g/mol
Exact Mass697.20
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C(O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C35H34ClF2N3O8/c1-21(47-35(45)48-25-7-3-2-4-8-25)46-34(44)31(42)20-41(19-22-11-13-23(14-12-22)27-17-24(36)15-16-29(27)38)39-33(43)32-18-30(40-49-32)26-9-5-6-10-28(26)37/h5-6,9-18,21,25,31,42H,2-4,7-8,19-20H2,1H3,(H,39,43)
InChIKeyVSVXSEVCOXJVKY-UHFFFAOYSA-N
XLogP6.82
TPSA140.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.12
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate (CID 118977887) is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-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-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate is CC(OC(=O)OC1CCCCC1)OC(=O)C(O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(-c2ccccc2F)no1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?
The InChIKey is VSVXSEVCOXJVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF2N3O8/c1-21(47-35(45)48-25-7-3-2-4-8-25)46-34(44)31(42)20-41(19-22-11-13-23(14-12-22)27-17-24(36)15-16-29(27)38)39-33(43)32-18-30(40-49-32)26-9-5-6-10-28(26)37/h5-6,9-18,21,25,31,42H,2-4,7-8,19-20H2,1H3,(H,39,43).
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?
1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate has a molecular weight of 698.12 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 118977887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).