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

C33H34ClF5N4O5 — CID 58920233

IUPAC4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=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/C33H34ClF5N4O5/c34-22-12-13-27(41-19-22)32(18-20-7-2-1-3-8-20,21-15-23(35)17-24(16-21)48-33(38,39)30(36)37)43-31(47)42-26-10-5-4-9-25(26)29(46)40-14-6-11-28(44)45/h1-3,7-8,12-13,15-17,19,25-26,30H,4-6,9-11,14,18H2,(H,40,46)(H,44,45)(H2,42,43,47)/t25-,26+,32-/m0/s1
InChIKeyNFDVWRAQKKARTN-BKQYKDOASA-N
MW697.10 g/mol
LogP6.44
Rot. Bonds14

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

4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 58920233) has the molecular formula C33H34ClF5N4O5 and a molecular weight of 697.10 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid
PubChem CID58920233
Molecular FormulaC33H34ClF5N4O5
Molecular Weight697.10 g/mol
Exact Mass696.21
IUPAC Name4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=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/C33H34ClF5N4O5/c34-22-12-13-27(41-19-22)32(18-20-7-2-1-3-8-20,21-15-23(35)17-24(16-21)48-33(38,39)30(36)37)43-31(47)42-26-10-5-4-9-25(26)29(46)40-14-6-11-28(44)45/h1-3,7-8,12-13,15-17,19,25-26,30H,4-6,9-11,14,18H2,(H,40,46)(H,44,45)(H2,42,43,47)/t25-,26+,32-/m0/s1
InChIKeyNFDVWRAQKKARTN-BKQYKDOASA-N
XLogP6.44
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.10
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid (CID 58920233) is 4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid is O=C(O)CCCNC(=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 4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is NFDVWRAQKKARTN-BKQYKDOASA-N. The full InChI is InChI=1S/C33H34ClF5N4O5/c34-22-12-13-27(41-19-22)32(18-20-7-2-1-3-8-20,21-15-23(35)17-24(16-21)48-33(38,39)30(36)37)43-31(47)42-26-10-5-4-9-25(26)29(46)40-14-6-11-28(44)45/h1-3,7-8,12-13,15-17,19,25-26,30H,4-6,9-11,14,18H2,(H,40,46)(H,44,45)(H2,42,43,47)/t25-,26+,32-/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid?
4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 697.10 g/mol, XLogP of 6.44, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 58920233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).