tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid

C44H46F2N6O9 — CID 159750429

IUPACtert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1ccccn1.O=C1Nc2ccc(F)cc2C1=O
InChIInChI=1S/C22H22FN3O4.C14H20N2O3.C8H4FNO2/c1-12(25-21(29)30-22(2,3)4)19-18(16-7-5-6-10-24-16)17(20(27)28)14-11-13(23)8-9-15(14)26-19;1-10(16-13(18)19-14(2,3)4)12(17)9-11-7-5-6-8-15-11;9-4-1-2-6-5(3-4)7(11)8(12)10-6/h5-12H,1-4H3,(H,25,29)(H,27,28);5-8,10H,9H2,1-4H3,(H,16,18);1-3H,(H,10,11,12)/t;10-;/m.0./s1
InChIKeyNDOTWJRXSKVBQY-RBPNCNDUSA-N
MW840.88 g/mol
LogP7.79
Rot. Bonds8

About tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid

tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid (PubChem CID 159750429) has the molecular formula C44H46F2N6O9 and a molecular weight of 840.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid
PubChem CID159750429
Molecular FormulaC44H46F2N6O9
Molecular Weight840.88 g/mol
Exact Mass840.33
IUPAC Nametert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1ccccn1.O=C1Nc2ccc(F)cc2C1=O
InChIInChI=1S/C22H22FN3O4.C14H20N2O3.C8H4FNO2/c1-12(25-21(29)30-22(2,3)4)19-18(16-7-5-6-10-24-16)17(20(27)28)14-11-13(23)8-9-15(14)26-19;1-10(16-13(18)19-14(2,3)4)12(17)9-11-7-5-6-8-15-11;9-4-1-2-6-5(3-4)7(11)8(12)10-6/h5-12H,1-4H3,(H,25,29)(H,27,28);5-8,10H,9H2,1-4H3,(H,16,18);1-3H,(H,10,11,12)/t;10-;/m.0./s1
InChIKeyNDOTWJRXSKVBQY-RBPNCNDUSA-N
XLogP7.79
TPSA215.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.88
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid with MolForge

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Related Compounds

3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[(quinoline-3-carbonyl)-amino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid
CID 14991572
3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[(5-hydroxy-quinoline-3-carbonyl)-amino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid; hydrate
CID 136046102
3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid
CID 11006449
2-tert-butoxy-2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxo-acetyl]-2-isopropyl-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-3-yl]acetic acid
CID 71711674
4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid
CID 18519785
(s)-2-(1-(Tert-butoxycarbonylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylic acid
CID 59634602
2-(1-(Tert-butoxycarbonylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylic acid
CID 59634680
Methyl 2-(1-(tert-butoxycarbonylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylate
CID 69673908
4-[[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008627
2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
CID 118357946
N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetamide
CID 118357959
4-([[(2R,4S)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidin-2-yl]formamido]methyl)-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylic acid
CID 122439650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
The IUPAC name of tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid (CID 159750429) is tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid is CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1ccccn1.O=C1Nc2ccc(F)cc2C1=O.
What is the InChIKey of tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
The InChIKey is NDOTWJRXSKVBQY-RBPNCNDUSA-N. The full InChI is InChI=1S/C22H22FN3O4.C14H20N2O3.C8H4FNO2/c1-12(25-21(29)30-22(2,3)4)19-18(16-7-5-6-10-24-16)17(20(27)28)14-11-13(23)8-9-15(14)26-19;1-10(16-13(18)19-14(2,3)4)12(17)9-11-7-5-6-8-15-11;9-4-1-2-6-5(3-4)7(11)8(12)10-6/h5-12H,1-4H3,(H,25,29)(H,27,28);5-8,10H,9H2,1-4H3,(H,16,18);1-3H,(H,10,11,12)/t;10-;/m.0./s1.
What are the key properties of tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid has a molecular weight of 840.88 g/mol, XLogP of 7.79, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate;5-fluoro-1H-indole-2,3-dione;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 159750429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).