ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate

C34H33ClF8N4O5 — CID 58920405

IUPACethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(NC(=O)[C@H]1CC[C@@H](NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C1)C(F)(F)F
InChIInChI=1S/C34H33ClF8N4O5/c1-2-51-28(48)16-27(33(39,40)41)46-29(49)20-8-10-24(12-20)45-31(50)47-32(17-19-6-4-3-5-7-19,26-11-9-22(35)18-44-26)21-13-23(36)15-25(14-21)52-34(42,43)30(37)38/h3-7,9,11,13-15,18,20,24,27,30H,2,8,10,12,16-17H2,1H3,(H,46,49)(H2,45,47,50)/t20-,24+,27?,32-/m0/s1
InChIKeyBSLAEBJZJAVUQT-NDPVKFODSA-N
MW765.10 g/mol
LogP7.07
Rot. Bonds14

About ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate

ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate (PubChem CID 58920405) has the molecular formula C34H33ClF8N4O5 and a molecular weight of 765.10 g/mol. Its IUPAC name is ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate
PubChem CID58920405
Molecular FormulaC34H33ClF8N4O5
Molecular Weight765.10 g/mol
Exact Mass764.20
IUPAC Nameethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(NC(=O)[C@H]1CC[C@@H](NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C1)C(F)(F)F
InChIInChI=1S/C34H33ClF8N4O5/c1-2-51-28(48)16-27(33(39,40)41)46-29(49)20-8-10-24(12-20)45-31(50)47-32(17-19-6-4-3-5-7-19,26-11-9-22(35)18-44-26)21-13-23(36)15-25(14-21)52-34(42,43)30(37)38/h3-7,9,11,13-15,18,20,24,27,30H,2,8,10,12,16-17H2,1H3,(H,46,49)(H2,45,47,50)/t20-,24+,27?,32-/m0/s1
InChIKeyBSLAEBJZJAVUQT-NDPVKFODSA-N
XLogP7.07
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.10
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate (CID 58920405) is ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate is CCOC(=O)CC(NC(=O)[C@H]1CC[C@@H](NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C1)C(F)(F)F.
What is the InChIKey of ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate?
The InChIKey is BSLAEBJZJAVUQT-NDPVKFODSA-N. The full InChI is InChI=1S/C34H33ClF8N4O5/c1-2-51-28(48)16-27(33(39,40)41)46-29(49)20-8-10-24(12-20)45-31(50)47-32(17-19-6-4-3-5-7-19,26-11-9-22(35)18-44-26)21-13-23(36)15-25(14-21)52-34(42,43)30(37)38/h3-7,9,11,13-15,18,20,24,27,30H,2,8,10,12,16-17H2,1H3,(H,46,49)(H2,45,47,50)/t20-,24+,27?,32-/m0/s1.
What are the key properties of ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate?
ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate has a molecular weight of 765.10 g/mol, XLogP of 7.07, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 58920405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).