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]phenoxy]piperidine-1-carboxylate

C35H37FN6O5S — CID 156506300

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]phenoxy]piperidine-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]phenoxy]piperidine-1-carboxylate (PubChem CID 156506300) has the molecular formula C35H37FN6O5S and a molecular weight of 672.78 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]phenoxy]piperidine-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]phenoxy]piperidine-1-carboxylate
• PubChem CID: 156506300
• Molecular Formula: C35H37FN6O5S
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.25
• 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]phenoxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)CC1
• InChI: InChI=1S/C35H37FN6O5S/c1-35(2,3)47-34(45)40-14-10-24(11-15-40)46-23-8-6-21(7-9-23)22-17-25-26(27(36)18-22)19-42(32(25)44)30(31(43)39-33-37-12-16-48-33)29-28-5-4-13-41(28)20-38-29/h6-9,12,16-18,20,24,30H,4-5,10-11,13-15,19H2,1-3H3,(H,37,39,43)
• InChIKey: KSWTUQDXDVQCKF-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 118.89 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	672.78
LogP ≤ 5	6.21
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]phenoxy]piperidine-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]phenoxy]piperidine-1-carboxylate (CID 156506300) 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]phenoxy]piperidine-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]phenoxy]piperidine-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]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-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]phenoxy]piperidine-1-carboxylate?

The InChIKey is KSWTUQDXDVQCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O5S/c1-35(2,3)47-34(45)40-14-10-24(11-15-40)46-23-8-6-21(7-9-23)22-17-25-26(27(36)18-22)19-42(32(25)44)30(31(43)39-33-37-12-16-48-33)29-28-5-4-13-41(28)20-38-29/h6-9,12,16-18,20,24,30H,4-5,10-11,13-15,19H2,1-3H3,(H,37,39,43).

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]phenoxy]piperidine-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]phenoxy]piperidine-1-carboxylate has a molecular weight of 672.78 g/mol, XLogP of 6.21, 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]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 156506300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).