tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate

C36H39FN6O4S — CID 175756580

About tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate

tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate (PubChem CID 175756580) has the molecular formula C36H39FN6O4S and a molecular weight of 670.81 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate
• PubChem CID: 175756580
• Molecular Formula: C36H39FN6O4S
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.27
• IUPAC Name: tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCC(c2ccc(-c3cc(F)c4c(c3)C(=O)N([C@@H](C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)CC1
• InChI: InChI=1S/C36H39FN6O4S/c1-36(2,3)47-30(44)20-41-14-10-24(11-15-41)22-6-8-23(9-7-22)25-17-26-27(28(37)18-25)19-43(34(26)46)32(33(45)40-35-38-12-16-48-35)31-29-5-4-13-42(29)21-39-31/h6-9,12,16-18,21,24,32H,4-5,10-11,13-15,19-20H2,1-3H3,(H,38,40,45)/t32-/m1/s1
• InChIKey: WACIMZDNRAIRLX-JGCGQSQUSA-N
• XLogP: 5.95
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate (CID 175756580) is tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(c2ccc(-c3cc(F)c4c(c3)C(=O)N([C@@H](C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)CC1.

What is the InChIKey of tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate?

The InChIKey is WACIMZDNRAIRLX-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H39FN6O4S/c1-36(2,3)47-30(44)20-41-14-10-24(11-15-41)22-6-8-23(9-7-22)25-17-26-27(28(37)18-25)19-43(34(26)46)32(33(45)40-35-38-12-16-48-35)31-29-5-4-13-42(29)21-39-31/h6-9,12,16-18,21,24,32H,4-5,10-11,13-15,19-20H2,1-3H3,(H,38,40,45)/t32-/m1/s1.

What are the key properties of tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate?

tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate has a molecular weight of 670.81 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[4-[2-[(1R)-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]piperidin-1-yl]acetate is sourced from PubChem (CID 175756580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).