tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate

C27H37F4N3O5 — CID 166470852

About tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (PubChem CID 166470852) has the molecular formula C27H37F4N3O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
• PubChem CID: 166470852
• Molecular Formula: C27H37F4N3O5
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.27
• IUPAC Name: tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
• SMILES: COCc1cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C27H37F4N3O5/c1-14(23(35)32-13-27(29,30)31)18-11-19(28)20(10-17(18)12-38-5)33-24(36)22(34-25(37)39-26(2,3)4)21(15-6-7-15)16-8-9-16/h10-11,14-16,21-22H,6-9,12-13H2,1-5H3,(H,32,35)(H,33,36)(H,34,37)/t14?,22-/m0/s1
• InChIKey: JVKMCDHZNPPHBZ-JDMGRSRBSA-N
• XLogP: 5.02
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (CID 166470852) is tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is COCc1cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

The InChIKey is JVKMCDHZNPPHBZ-JDMGRSRBSA-N. The full InChI is InChI=1S/C27H37F4N3O5/c1-14(23(35)32-13-27(29,30)31)18-11-19(28)20(10-17(18)12-38-5)33-24(36)22(34-25(37)39-26(2,3)4)21(15-6-7-15)16-8-9-16/h10-11,14-16,21-22H,6-9,12-13H2,1-5H3,(H,32,35)(H,33,36)(H,34,37)/t14?,22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 559.60 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166470852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).