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

C31H30ClF5N4O5 — CID 58920607

IUPACmethyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C31H30ClF5N4O5/c1-45-26(42)17-39-27(43)23-8-5-9-24(23)40-29(44)41-30(15-18-6-3-2-4-7-18,25-11-10-20(32)16-38-25)19-12-21(33)14-22(13-19)46-31(36,37)28(34)35/h2-4,6-7,10-14,16,23-24,28H,5,8-9,15,17H2,1H3,(H,39,43)(H2,40,41,44)/t23-,24+,30-/m0/s1
InChIKeyPRGKTWSSUMCDNA-BBANNHEPSA-N
MW669.05 g/mol
LogP5.35
Rot. Bonds12

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

methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate (PubChem CID 58920607) has the molecular formula C31H30ClF5N4O5 and a molecular weight of 669.05 g/mol. Its IUPAC name is methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate
PubChem CID58920607
Molecular FormulaC31H30ClF5N4O5
Molecular Weight669.05 g/mol
Exact Mass668.18
IUPAC Namemethyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C31H30ClF5N4O5/c1-45-26(42)17-39-27(43)23-8-5-9-24(23)40-29(44)41-30(15-18-6-3-2-4-7-18,25-11-10-20(32)16-38-25)19-12-21(33)14-22(13-19)46-31(36,37)28(34)35/h2-4,6-7,10-14,16,23-24,28H,5,8-9,15,17H2,1H3,(H,39,43)(H2,40,41,44)/t23-,24+,30-/m0/s1
InChIKeyPRGKTWSSUMCDNA-BBANNHEPSA-N
XLogP5.35
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.05
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate (CID 58920607) is methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate is COC(=O)CNC(=O)[C@H]1CCC[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 methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate?
The InChIKey is PRGKTWSSUMCDNA-BBANNHEPSA-N. The full InChI is InChI=1S/C31H30ClF5N4O5/c1-45-26(42)17-39-27(43)23-8-5-9-24(23)40-29(44)41-30(15-18-6-3-2-4-7-18,25-11-10-20(32)16-38-25)19-12-21(33)14-22(13-19)46-31(36,37)28(34)35/h2-4,6-7,10-14,16,23-24,28H,5,8-9,15,17H2,1H3,(H,39,43)(H2,40,41,44)/t23-,24+,30-/m0/s1.
What are the key properties of methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate?
methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate has a molecular weight of 669.05 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]acetate is sourced from PubChem (CID 58920607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).