tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

C23H30FN5O3 — CID 139926580

IUPACtert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNc1cccc(F)c1C#N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H30FN5O3/c1-23(2,3)32-22(31)28-20(21(30)29-13-7-8-16(29)14-25)10-4-5-12-27-19-11-6-9-18(24)17(19)15-26/h6,9,11,16,20,27H,4-5,7-8,10,12-13H2,1-3H3,(H,28,31)/t16-,20-/m0/s1
InChIKeyWIBLKKVKZBTKEA-JXFKEZNVSA-N
MW443.52 g/mol
LogP3.69
Rot. Bonds8

About tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (PubChem CID 139926580) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
PubChem CID139926580
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Nametert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNc1cccc(F)c1C#N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H30FN5O3/c1-23(2,3)32-22(31)28-20(21(30)29-13-7-8-16(29)14-25)10-4-5-12-27-19-11-6-9-18(24)17(19)15-26/h6,9,11,16,20,27H,4-5,7-8,10,12-13H2,1-3H3,(H,28,31)/t16-,20-/m0/s1
InChIKeyWIBLKKVKZBTKEA-JXFKEZNVSA-N
XLogP3.69
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11224415
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1S)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932357
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932294
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 71000325
tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 143318974
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932640
tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate
CID 66822312
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70933394
(2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile
CID 91276611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (CID 139926580) is tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNc1cccc(F)c1C#N)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The InChIKey is WIBLKKVKZBTKEA-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-23(2,3)32-22(31)28-20(21(30)29-13-7-8-16(29)14-25)10-4-5-12-27-19-11-6-9-18(24)17(19)15-26/h6,9,11,16,20,27H,4-5,7-8,10,12-13H2,1-3H3,(H,28,31)/t16-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate has a molecular weight of 443.52 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 139926580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).