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

C35H40F2N4O7 — CID 118958613

IUPACtert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate
SMILESC[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)C4(NC(=O)OC(C)(C)C)CC(F)(F)C4)ccc32)C1=O
InChIInChI=1S/C35H40F2N4O7/c1-21(23-10-11-23)40(17-22-8-6-5-7-9-22)27(42)18-41-29(44)35(48-31(41)46)15-14-24-16-25(12-13-26(24)35)38-28(43)33(19-34(36,37)20-33)39-30(45)47-32(2,3)4/h5-9,12-13,16,21,23H,10-11,14-15,17-20H2,1-4H3,(H,38,43)(H,39,45)/t21-,35?/m0/s1
InChIKeyONIYBACIPDZUFZ-YEMWWFHJSA-N
MW666.72 g/mol
LogP5.27
Rot. Bonds9

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

tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate (PubChem CID 118958613) has the molecular formula C35H40F2N4O7 and a molecular weight of 666.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate
PubChem CID118958613
Molecular FormulaC35H40F2N4O7
Molecular Weight666.72 g/mol
Exact Mass666.29
IUPAC Nametert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate
SMILESC[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)C4(NC(=O)OC(C)(C)C)CC(F)(F)C4)ccc32)C1=O
InChIInChI=1S/C35H40F2N4O7/c1-21(23-10-11-23)40(17-22-8-6-5-7-9-22)27(42)18-41-29(44)35(48-31(41)46)15-14-24-16-25(12-13-26(24)35)38-28(43)33(19-34(36,37)20-33)39-30(45)47-32(2,3)4/h5-9,12-13,16,21,23H,10-11,14-15,17-20H2,1-4H3,(H,38,43)(H,39,45)/t21-,35?/m0/s1
InChIKeyONIYBACIPDZUFZ-YEMWWFHJSA-N
XLogP5.27
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate (CID 118958613) is tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate is C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)C4(NC(=O)OC(C)(C)C)CC(F)(F)C4)ccc32)C1=O.
What is the InChIKey of tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate?
The InChIKey is ONIYBACIPDZUFZ-YEMWWFHJSA-N. The full InChI is InChI=1S/C35H40F2N4O7/c1-21(23-10-11-23)40(17-22-8-6-5-7-9-22)27(42)18-41-29(44)35(48-31(41)46)15-14-24-16-25(12-13-26(24)35)38-28(43)33(19-34(36,37)20-33)39-30(45)47-32(2,3)4/h5-9,12-13,16,21,23H,10-11,14-15,17-20H2,1-4H3,(H,38,43)(H,39,45)/t21-,35?/m0/s1.
What are the key properties of tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate?
tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate has a molecular weight of 666.72 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]-3,3-difluorocyclobutyl]carbamate is sourced from PubChem (CID 118958613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).