tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate

C23H26FN5O4 — CID 90063394

IUPACtert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1C(=O)NNc1cccc(C#N)c1
InChIInChI=1S/C23H26FN5O4/c1-5-17(27-22(32)33-23(2,3)4)20(30)26-18-11-7-10-16(24)19(18)21(31)29-28-15-9-6-8-14(12-15)13-25/h6-12,17,28H,5H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)/t17-/m0/s1
InChIKeyGFDMJBMLXMHNAF-KRWDZBQOSA-N
MW455.49 g/mol
LogP3.70
Rot. Bonds7

About tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate (PubChem CID 90063394) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate
PubChem CID90063394
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Nametert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1C(=O)NNc1cccc(C#N)c1
InChIInChI=1S/C23H26FN5O4/c1-5-17(27-22(32)33-23(2,3)4)20(30)26-18-11-7-10-16(24)19(18)21(31)29-28-15-9-6-8-14(12-15)13-25/h6-12,17,28H,5H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)/t17-/m0/s1
InChIKeyGFDMJBMLXMHNAF-KRWDZBQOSA-N
XLogP3.70
TPSA132.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate (CID 90063394) is tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1C(=O)NNc1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is GFDMJBMLXMHNAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-5-17(27-22(32)33-23(2,3)4)20(30)26-18-11-7-10-16(24)19(18)21(31)29-28-15-9-6-8-14(12-15)13-25/h6-12,17,28H,5H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 455.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[(3-cyanoanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90063394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).