ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate

C37H42ClF5N4O5 — CID 58920241

IUPACethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)[C@H]1CCCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C37H42ClF5N4O5/c1-2-51-32(48)15-7-4-10-18-44-33(49)29-13-8-9-14-30(29)46-35(50)47-36(22-24-11-5-3-6-12-24,31-17-16-26(38)23-45-31)25-19-27(39)21-28(20-25)52-37(42,43)34(40)41/h3,5-6,11-12,16-17,19-21,23,29-30,34H,2,4,7-10,13-15,18,22H2,1H3,(H,44,49)(H2,46,47,50)/t29-,30+,36-/m0/s1
InChIKeyOPDFQEYUMBQQIS-BLBFUMABSA-N
MW753.21 g/mol
LogP7.69
Rot. Bonds17

About ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate

ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate (PubChem CID 58920241) has the molecular formula C37H42ClF5N4O5 and a molecular weight of 753.21 g/mol. Its IUPAC name is ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate
PubChem CID58920241
Molecular FormulaC37H42ClF5N4O5
Molecular Weight753.21 g/mol
Exact Mass752.28
IUPAC Nameethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)[C@H]1CCCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C37H42ClF5N4O5/c1-2-51-32(48)15-7-4-10-18-44-33(49)29-13-8-9-14-30(29)46-35(50)47-36(22-24-11-5-3-6-12-24,31-17-16-26(38)23-45-31)25-19-27(39)21-28(20-25)52-37(42,43)34(40)41/h3,5-6,11-12,16-17,19-21,23,29-30,34H,2,4,7-10,13-15,18,22H2,1H3,(H,44,49)(H2,46,47,50)/t29-,30+,36-/m0/s1
InChIKeyOPDFQEYUMBQQIS-BLBFUMABSA-N
XLogP7.69
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.21
LogP ≤ 57.69
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 ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate?
The IUPAC name of ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate (CID 58920241) is ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate is CCOC(=O)CCCCCNC(=O)[C@H]1CCCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate?
The InChIKey is OPDFQEYUMBQQIS-BLBFUMABSA-N. The full InChI is InChI=1S/C37H42ClF5N4O5/c1-2-51-32(48)15-7-4-10-18-44-33(49)29-13-8-9-14-30(29)46-35(50)47-36(22-24-11-5-3-6-12-24,31-17-16-26(38)23-45-31)25-19-27(39)21-28(20-25)52-37(42,43)34(40)41/h3,5-6,11-12,16-17,19-21,23,29-30,34H,2,4,7-10,13-15,18,22H2,1H3,(H,44,49)(H2,46,47,50)/t29-,30+,36-/m0/s1.
What are the key properties of ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate?
ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate has a molecular weight of 753.21 g/mol, XLogP of 7.69, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]hexanoate is sourced from PubChem (CID 58920241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).