cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate

C48H66N6O8 — CID 157223035

IUPACcis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCCC(CNC(=O)OC(C)(C)C)C[C@H]1C[C@]1(C(=O)OC)c1cn(-c2ccccc2)cn1.CC[C@H](CNC(=O)OC(C)(C)C)C[C@H]1C[C@]1(C(=O)OC)c1cn(-c2ccccc2)cn1
InChIInChI=1S/2C24H33N3O4/c2*1-6-17(14-25-22(29)31-23(2,3)4)12-18-13-24(18,21(28)30-5)20-15-27(16-26-20)19-10-8-7-9-11-19/h2*7-11,15-18H,6,12-14H2,1-5H3,(H,25,29)/t17?,18-,24+;17-,18-,24+/m00/s1
InChIKeyATFIRYRXPXSAIP-UQRSUCTESA-N
MW855.09 g/mol
LogP8.49
Rot. Bonds16

About cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 157223035) has the molecular formula C48H66N6O8 and a molecular weight of 855.09 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
PubChem CID157223035
Molecular FormulaC48H66N6O8
Molecular Weight855.09 g/mol
Exact Mass854.49
IUPAC Namecis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCCC(CNC(=O)OC(C)(C)C)C[C@H]1C[C@]1(C(=O)OC)c1cn(-c2ccccc2)cn1.CC[C@H](CNC(=O)OC(C)(C)C)C[C@H]1C[C@]1(C(=O)OC)c1cn(-c2ccccc2)cn1
InChIInChI=1S/2C24H33N3O4/c2*1-6-17(14-25-22(29)31-23(2,3)4)12-18-13-24(18,21(28)30-5)20-15-27(16-26-20)19-10-8-7-9-11-19/h2*7-11,15-18H,6,12-14H2,1-5H3,(H,25,29)/t17?,18-,24+;17-,18-,24+/m00/s1
InChIKeyATFIRYRXPXSAIP-UQRSUCTESA-N
XLogP8.49
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.09
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (CID 157223035) is cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is CCC(CNC(=O)OC(C)(C)C)C[C@H]1C[C@]1(C(=O)OC)c1cn(-c2ccccc2)cn1.CC[C@H](CNC(=O)OC(C)(C)C)C[C@H]1C[C@]1(C(=O)OC)c1cn(-c2ccccc2)cn1.
What is the InChIKey of cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is ATFIRYRXPXSAIP-UQRSUCTESA-N. The full InChI is InChI=1S/2C24H33N3O4/c2*1-6-17(14-25-22(29)31-23(2,3)4)12-18-13-24(18,21(28)30-5)20-15-27(16-26-20)19-10-8-7-9-11-19/h2*7-11,15-18H,6,12-14H2,1-5H3,(H,25,29)/t17?,18-,24+;17-,18-,24+/m00/s1.
What are the key properties of cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 855.09 g/mol, XLogP of 8.49, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate;cis-methyl (1R,2S)-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 157223035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).