ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate

C23H30F4N4O4 — CID 171486417

About ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate

ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate (PubChem CID 171486417) has the molecular formula C23H30F4N4O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
• PubChem CID: 171486417
• Molecular Formula: C23H30F4N4O4
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.22
• IUPAC Name: ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C23H30F4N4O4/c1-3-35-22(34)31-16-9-17(30-21(33)19(28)18(12-4-5-12)13-6-7-13)15(24)8-14(16)11(2)20(32)29-10-23(25,26)27/h8-9,11-13,18-19H,3-7,10,28H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/t11?,19-/m0/s1
• InChIKey: LUDHLIAKTHWBFI-OWRIGNJKSA-N
• XLogP: 3.88
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?

The IUPAC name of ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate (CID 171486417) is ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?

The canonical SMILES for ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate is CCOC(=O)Nc1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F.

What is the InChIKey of ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?

The InChIKey is LUDHLIAKTHWBFI-OWRIGNJKSA-N. The full InChI is InChI=1S/C23H30F4N4O4/c1-3-35-22(34)31-16-9-17(30-21(33)19(28)18(12-4-5-12)13-6-7-13)15(24)8-14(16)11(2)20(32)29-10-23(25,26)27/h8-9,11-13,18-19H,3-7,10,28H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/t11?,19-/m0/s1.

What are the key properties of ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?

ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate has a molecular weight of 502.51 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-4-fluoro-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate is sourced from PubChem (CID 171486417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).