tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C59H63F2N9O9 — CID 158035716

IUPACtert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1.Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C30H31FN4O4.C17H13FN2O.C12H19N3O4/c1-30(2,3)39-29(37)34-27(16-23-18-35(4)19-32-23)28(36)17-22-6-5-7-26(33-22)20-8-12-24(13-9-20)38-25-14-10-21(31)11-15-25;18-13-6-10-15(11-7-13)21-14-8-4-12(5-9-14)16-2-1-3-17(19)20-16;1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-15(4)7-13-8/h5-15,18-19,27H,16-17H2,1-4H3,(H,34,37);1-11H,(H2,19,20);6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t27-;;9-/m0.0/s1
InChIKeyFHSKFCFRJRNDTG-MUMJFQCQSA-N
MW1080.20 g/mol
LogP10.86
Rot. Bonds16

About tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 158035716) has the molecular formula C59H63F2N9O9 and a molecular weight of 1080.20 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID158035716
Molecular FormulaC59H63F2N9O9
Molecular Weight1080.20 g/mol
Exact Mass1079.47
IUPAC Nametert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1.Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C30H31FN4O4.C17H13FN2O.C12H19N3O4/c1-30(2,3)39-29(37)34-27(16-23-18-35(4)19-32-23)28(36)17-22-6-5-7-26(33-22)20-8-12-24(13-9-20)38-25-14-10-21(31)11-15-25;18-13-6-10-15(11-7-13)21-14-8-4-12(5-9-14)16-2-1-3-17(19)20-16;1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-15(4)7-13-8/h5-15,18-19,27H,16-17H2,1-4H3,(H,34,37);1-11H,(H2,19,20);6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t27-;;9-/m0.0/s1
InChIKeyFHSKFCFRJRNDTG-MUMJFQCQSA-N
XLogP10.86
TPSA236.93 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.20
LogP ≤ 510.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(R)-4-[(R)-2-[(R)-2-Benzyloxycarbonylamino-3-(1H-imidazol-4-yl)-propionylamino]-3-(4-benzyloxy-phenyl)-propionylamino]-4-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-butyric acid
CID 44303214
US9656959, Example 78
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US9656959, Example 86
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CID 57406248
US9656959, Example 99
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US9656959, Example 100
CID 57406606
US9656959, Example 77
CID 67981827
US9656959, Example 94
CID 67982086
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide
CID 67981744
2-[[6-[4-(4-Fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid
CID 67981747
N-[1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 67982223

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 158035716) is tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1.Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FHSKFCFRJRNDTG-MUMJFQCQSA-N. The full InChI is InChI=1S/C30H31FN4O4.C17H13FN2O.C12H19N3O4/c1-30(2,3)39-29(37)34-27(16-23-18-35(4)19-32-23)28(36)17-22-6-5-7-26(33-22)20-8-12-24(13-9-20)38-25-14-10-21(31)11-15-25;18-13-6-10-15(11-7-13)21-14-8-4-12(5-9-14)16-2-1-3-17(19)20-16;1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-15(4)7-13-8/h5-15,18-19,27H,16-17H2,1-4H3,(H,34,37);1-11H,(H2,19,20);6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t27-;;9-/m0.0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1080.20 g/mol, XLogP of 10.86, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 158035716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).