methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate

C34H36ClF5N4O5 — CID 58920408

IUPACmethyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C34H36ClF5N4O5/c1-48-29(45)8-5-15-41-30(46)22-9-12-26(13-10-22)43-32(47)44-33(19-21-6-3-2-4-7-21,28-14-11-24(35)20-42-28)23-16-25(36)18-27(17-23)49-34(39,40)31(37)38/h2-4,6-7,11,14,16-18,20,22,26,31H,5,8-10,12-13,15,19H2,1H3,(H,41,46)(H2,43,44,47)/t22?,26?,33-/m0/s1
InChIKeyZENCORVDXSGZOQ-XKGPBUNQSA-N
MW711.13 g/mol
LogP6.52
Rot. Bonds14

About methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate

methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate (PubChem CID 58920408) has the molecular formula C34H36ClF5N4O5 and a molecular weight of 711.13 g/mol. Its IUPAC name is methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
PubChem CID58920408
Molecular FormulaC34H36ClF5N4O5
Molecular Weight711.13 g/mol
Exact Mass710.23
IUPAC Namemethyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C34H36ClF5N4O5/c1-48-29(45)8-5-15-41-30(46)22-9-12-26(13-10-22)43-32(47)44-33(19-21-6-3-2-4-7-21,28-14-11-24(35)20-42-28)23-16-25(36)18-27(17-23)49-34(39,40)31(37)38/h2-4,6-7,11,14,16-18,20,22,26,31H,5,8-10,12-13,15,19H2,1H3,(H,41,46)(H2,43,44,47)/t22?,26?,33-/m0/s1
InChIKeyZENCORVDXSGZOQ-XKGPBUNQSA-N
XLogP6.52
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.13
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate (CID 58920408) is methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate is COC(=O)CCCNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1.
What is the InChIKey of methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The InChIKey is ZENCORVDXSGZOQ-XKGPBUNQSA-N. The full InChI is InChI=1S/C34H36ClF5N4O5/c1-48-29(45)8-5-15-41-30(46)22-9-12-26(13-10-22)43-32(47)44-33(19-21-6-3-2-4-7-21,28-14-11-24(35)20-42-28)23-16-25(36)18-27(17-23)49-34(39,40)31(37)38/h2-4,6-7,11,14,16-18,20,22,26,31H,5,8-10,12-13,15,19H2,1H3,(H,41,46)(H2,43,44,47)/t22?,26?,33-/m0/s1.
What are the key properties of methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate has a molecular weight of 711.13 g/mol, XLogP of 6.52, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 58920408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).