tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate

C68H70F2N12O10S2 — CID 175797107

About tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate (PubChem CID 175797107) has the molecular formula C68H70F2N12O10S2 and a molecular weight of 1317.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate
• PubChem CID: 175797107
• Molecular Formula: C68H70F2N12O10S2
• Molecular Weight: 1317.51 g/mol
• Exact Mass: 1316.47
• IUPAC Name: tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)C1
• InChI: InChI=1S/2C34H35FN6O5S/c2*1-34(2,3)46-33(44)39-13-10-23(17-39)45-22-8-6-20(7-9-22)21-15-24-25(26(35)16-21)18-41(31(24)43)29(30(42)38-32-36-11-14-47-32)28-27-5-4-12-40(27)19-37-28/h2*6-9,11,14-16,19,23,29H,4-5,10,12-13,17-18H2,1-3H3,(H,36,38,42)/t2*23-,29?/m00/s1
• InChIKey: MYCBNYWZJQWGIB-BNHBKKOLSA-N
• XLogP: 11.63
• TPSA: 237.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.51
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate (CID 175797107) is tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)C1.

What is the InChIKey of tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate?

The InChIKey is MYCBNYWZJQWGIB-BNHBKKOLSA-N. The full InChI is InChI=1S/2C34H35FN6O5S/c2*1-34(2,3)46-33(44)39-13-10-23(17-39)45-22-8-6-20(7-9-22)21-15-24-25(26(35)16-21)18-41(31(24)43)29(30(42)38-32-36-11-14-47-32)28-27-5-4-12-40(27)19-37-28/h2*6-9,11,14-16,19,23,29H,4-5,10,12-13,17-18H2,1-3H3,(H,36,38,42)/t2*23-,29?/m00/s1.

What are the key properties of tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate has a molecular weight of 1317.51 g/mol, XLogP of 11.63, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175797107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).