methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate

C27H31ClN2O5 — CID 26356358

IUPACmethyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)[C@H]2CCOC(C)(C)C2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H31ClN2O5/c1-26(2)15-18(8-11-35-26)23(31)29-16-17-12-19(24(32)34-3)14-22(13-17)30-25(33)27(9-10-27)20-4-6-21(28)7-5-20/h4-7,12-14,18H,8-11,15-16H2,1-3H3,(H,29,31)(H,30,33)/t18-/m0/s1
InChIKeyYKRVKNDDIJSYHX-SFHVURJKSA-N
MW499.01 g/mol
LogP4.62
Rot. Bonds7

About methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate

methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate (PubChem CID 26356358) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate
PubChem CID26356358
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Namemethyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)[C@H]2CCOC(C)(C)C2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H31ClN2O5/c1-26(2)15-18(8-11-35-26)23(31)29-16-17-12-19(24(32)34-3)14-22(13-17)30-25(33)27(9-10-27)20-4-6-21(28)7-5-20/h4-7,12-14,18H,8-11,15-16H2,1-3H3,(H,29,31)(H,30,33)/t18-/m0/s1
InChIKeyYKRVKNDDIJSYHX-SFHVURJKSA-N
XLogP4.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate (CID 26356358) is methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate is COC(=O)c1cc(CNC(=O)[C@H]2CCOC(C)(C)C2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate?
The InChIKey is YKRVKNDDIJSYHX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-26(2)15-18(8-11-35-26)23(31)29-16-17-12-19(24(32)34-3)14-22(13-17)30-25(33)27(9-10-27)20-4-6-21(28)7-5-20/h4-7,12-14,18H,8-11,15-16H2,1-3H3,(H,29,31)(H,30,33)/t18-/m0/s1.
What are the key properties of methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate?
methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate has a molecular weight of 499.01 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 26356358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).