tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione

C78H78F2N14O11S2 — CID 159397728

About tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione

tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione (PubChem CID 159397728) has the molecular formula C78H78F2N14O11S2 and a molecular weight of 1489.70 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione
• PubChem CID: 159397728
• Molecular Formula: C78H78F2N14O11S2
• Molecular Weight: 1489.70 g/mol
• Exact Mass: 1488.54
• IUPAC Name: tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CN4C(=O)c5ccccc5C4=O)c3)n2)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CO)c3)n2)C1.O=C1NC(=O)c2ccccc21
• InChI: InChI=1S/C39H38FN7O5S.C31H35FN6O4S.C8H5NO2/c1-39(2,3)52-38(51)42-27-12-9-17-45(22-27)33-30(40)15-8-16-31(33)43-34(48)32-23-53-35(44-32)26-18-41-46(20-26)19-24-10-4-5-11-25(24)21-47-36(49)28-13-6-7-14-29(28)37(47)50;1-31(2,3)42-30(41)34-23-10-7-13-37(17-23)27-24(32)11-6-12-25(27)35-28(40)26-19-43-29(36-26)22-14-33-38(16-22)15-20-8-4-5-9-21(20)18-39;10-7-5-3-1-2-4-6(5)8(11)9-7/h4-8,10-11,13-16,18,20,23,27H,9,12,17,19,21-22H2,1-3H3,(H,42,51)(H,43,48);4-6,8-9,11-12,14,16,19,23,39H,7,10,13,15,17-18H2,1-3H3,(H,34,41)(H,35,40);1-4H,(H,9,10,11)/t27-;23-;/m11./s1
• InChIKey: LMYGCEKCFKELMI-JGTLGVFUSA-N
• XLogP: 12.74
• TPSA: 306.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1489.70
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione?

The IUPAC name of tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione (CID 159397728) is tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione.

What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione?

The canonical SMILES for tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CN4C(=O)c5ccccc5C4=O)c3)n2)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CO)c3)n2)C1.O=C1NC(=O)c2ccccc21.

What is the InChIKey of tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione?

The InChIKey is LMYGCEKCFKELMI-JGTLGVFUSA-N. The full InChI is InChI=1S/C39H38FN7O5S.C31H35FN6O4S.C8H5NO2/c1-39(2,3)52-38(51)42-27-12-9-17-45(22-27)33-30(40)15-8-16-31(33)43-34(48)32-23-53-35(44-32)26-18-41-46(20-26)19-24-10-4-5-11-25(24)21-47-36(49)28-13-6-7-14-29(28)37(47)50;1-31(2,3)42-30(41)34-23-10-7-13-37(17-23)27-24(32)11-6-12-25(27)35-28(40)26-19-43-29(36-26)22-14-33-38(16-22)15-20-8-4-5-9-21(20)18-39;10-7-5-3-1-2-4-6(5)8(11)9-7/h4-8,10-11,13-16,18,20,23,27H,9,12,17,19,21-22H2,1-3H3,(H,42,51)(H,43,48);4-6,8-9,11-12,14,16,19,23,39H,7,10,13,15,17-18H2,1-3H3,(H,34,41)(H,35,40);1-4H,(H,9,10,11)/t27-;23-;/m11./s1.

What are the key properties of tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione?

tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione has a molecular weight of 1489.70 g/mol, XLogP of 12.74, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;isoindole-1,3-dione is sourced from PubChem (CID 159397728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).