tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate

C36H45FN4O6 — CID 118958713

About tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate

tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate (PubChem CID 118958713) has the molecular formula C36H45FN4O6 and a molecular weight of 648.78 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate
• PubChem CID: 118958713
• Molecular Formula: C36H45FN4O6
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.33
• IUPAC Name: tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate
• SMILES: C[C@@H](C1CC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)OC2(CCc3cc(NC4CCCC(NC(=O)OC(C)(C)C)C4)ccc32)C1=O
• InChI: InChI=1S/C36H45FN4O6/c1-22(24-10-11-24)40(20-23-8-12-26(37)13-9-23)31(42)21-41-32(43)36(47-34(41)45)17-16-25-18-29(14-15-30(25)36)38-27-6-5-7-28(19-27)39-33(44)46-35(2,3)4/h8-9,12-15,18,22,24,27-28,38H,5-7,10-11,16-17,19-21H2,1-4H3,(H,39,44)/t22-,27?,28?,36?/m0/s1
• InChIKey: ZRIOJWXEJSLOTM-JEVLXGOXSA-N
• XLogP: 6.02
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate (CID 118958713) is tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate is C[C@@H](C1CC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)OC2(CCc3cc(NC4CCCC(NC(=O)OC(C)(C)C)C4)ccc32)C1=O.

What is the InChIKey of tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate?

The InChIKey is ZRIOJWXEJSLOTM-JEVLXGOXSA-N. The full InChI is InChI=1S/C36H45FN4O6/c1-22(24-10-11-24)40(20-23-8-12-26(37)13-9-23)31(42)21-41-32(43)36(47-34(41)45)17-16-25-18-29(14-15-30(25)36)38-27-6-5-7-28(19-27)39-33(44)46-35(2,3)4/h8-9,12-15,18,22,24,27-28,38H,5-7,10-11,16-17,19-21H2,1-4H3,(H,39,44)/t22-,27?,28?,36?/m0/s1.

What are the key properties of tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate has a molecular weight of 648.78 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[3-[2-[[(1S)-1-cyclopropylethyl]-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 118958713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).