tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

C28H38FN5O6S — CID 154443360

About tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 154443360) has the molecular formula C28H38FN5O6S and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
• PubChem CID: 154443360
• Molecular Formula: C28H38FN5O6S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.25
• IUPAC Name: tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(-c2cc(C3CC3)ns2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2O
• InChI: InChI=1S/C28H38FN5O6S/c1-27(2,3)39-25(36)31-18-13-38-10-9-16(18)30-23-21(29)15-12-34(26(37)40-28(4,5)6)24(35)20(15)22(32-23)19-11-17(33-41-19)14-7-8-14/h11,14,16,18,24,35H,7-10,12-13H2,1-6H3,(H,30,32)(H,31,36)/t16-,18+,24?/m1/s1
• InChIKey: URCAWLIDUJAVTN-AHRLYPMVSA-N
• XLogP: 5.06
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 154443360) is tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(-c2cc(C3CC3)ns2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2O.

What is the InChIKey of tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?

The InChIKey is URCAWLIDUJAVTN-AHRLYPMVSA-N. The full InChI is InChI=1S/C28H38FN5O6S/c1-27(2,3)39-25(36)31-18-13-38-10-9-16(18)30-23-21(29)15-12-34(26(37)40-28(4,5)6)24(35)20(15)22(32-23)19-11-17(33-41-19)14-7-8-14/h11,14,16,18,24,35H,7-10,12-13H2,1-6H3,(H,30,32)(H,31,36)/t16-,18+,24?/m1/s1.

What are the key properties of tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?

tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 154443360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).