tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate

C35H38FN7O4S — CID 156505834

About tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 156505834) has the molecular formula C35H38FN7O4S and a molecular weight of 671.80 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 156505834
• Molecular Formula: C35H38FN7O4S
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.27
• IUPAC Name: tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)CC1
• InChI: InChI=1S/C35H38FN7O4S/c1-35(2,3)47-34(46)41-14-12-40(13-15-41)19-22-6-8-23(9-7-22)24-17-25-26(27(36)18-24)20-43(32(25)45)30(31(44)39-33-37-10-16-48-33)29-28-5-4-11-42(28)21-38-29/h6-10,16-18,21,30H,4-5,11-15,19-20H2,1-3H3,(H,37,39,44)
• InChIKey: SDLIKWONWBGNKK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate (CID 156505834) is tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is SDLIKWONWBGNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O4S/c1-35(2,3)47-34(46)41-14-12-40(13-15-41)19-22-6-8-23(9-7-22)24-17-25-26(27(36)18-24)20-43(32(25)45)30(31(44)39-33-37-10-16-48-33)29-28-5-4-11-42(28)21-38-29/h6-10,16-18,21,30H,4-5,11-15,19-20H2,1-3H3,(H,37,39,44).

What are the key properties of tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 671.80 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156505834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).