[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate

C36H42FN7O7 — CID 155331766

IUPAC[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)CON(c2ccc(-n3ccnc3)c(F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1
InChIInChI=1S/C36H42FN7O7/c1-20-8-9-24(32-21(2)41-51-22(32)3)14-29(20)44(25-10-11-28(27(37)15-25)42-13-12-39-19-42)49-18-31(46)40-33(36(5,6)7)35(48)43-17-26(50-23(4)45)16-30(43)34(38)47/h8-15,19,26,30,33H,16-18H2,1-7H3,(H2,38,47)(H,40,46)/t26-,30+,33-/m1/s1
InChIKeyYNSGKOYUEXGOHW-HHKOPIGSSA-N
MW703.77 g/mol
LogP4.21
Rot. Bonds11

About [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate

[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate (PubChem CID 155331766) has the molecular formula C36H42FN7O7 and a molecular weight of 703.77 g/mol. Its IUPAC name is [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate
PubChem CID155331766
Molecular FormulaC36H42FN7O7
Molecular Weight703.77 g/mol
Exact Mass703.31
IUPAC Name[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)CON(c2ccc(-n3ccnc3)c(F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1
InChIInChI=1S/C36H42FN7O7/c1-20-8-9-24(32-21(2)41-51-22(32)3)14-29(20)44(25-10-11-28(27(37)15-25)42-13-12-39-19-42)49-18-31(46)40-33(36(5,6)7)35(48)43-17-26(50-23(4)45)16-30(43)34(38)47/h8-15,19,26,30,33H,16-18H2,1-7H3,(H2,38,47)(H,40,46)/t26-,30+,33-/m1/s1
InChIKeyYNSGKOYUEXGOHW-HHKOPIGSSA-N
XLogP4.21
TPSA175.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate (CID 155331766) is [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)CON(c2ccc(-n3ccnc3)c(F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.
What is the InChIKey of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate?
The InChIKey is YNSGKOYUEXGOHW-HHKOPIGSSA-N. The full InChI is InChI=1S/C36H42FN7O7/c1-20-8-9-24(32-21(2)41-51-22(32)3)14-29(20)44(25-10-11-28(27(37)15-25)42-13-12-39-19-42)49-18-31(46)40-33(36(5,6)7)35(48)43-17-26(50-23(4)45)16-30(43)34(38)47/h8-15,19,26,30,33H,16-18H2,1-7H3,(H2,38,47)(H,40,46)/t26-,30+,33-/m1/s1.
What are the key properties of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate?
[(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 703.77 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[[2-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)oxyacetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 155331766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).