tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate

C36H49N5O8S2 — CID 70890548

About tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 70890548) has the molecular formula C36H49N5O8S2 and a molecular weight of 743.95 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 70890548
• Molecular Formula: C36H49N5O8S2
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.30
• IUPAC Name: tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3=NC(C(C)C)CS3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H49N5O8S2/c1-9-21-16-36(21,33(43)40-51(45,46)23-10-11-23)39-31(42)27-14-22(17-41(27)34(44)49-35(5,6)7)48-29-15-25(32-38-26(18-50-32)19(2)3)37-30-20(4)28(47-8)13-12-24(29)30/h12-13,15,19,21-23,26-27H,9-11,14,16-18H2,1-8H3,(H,39,42)(H,40,43)/t21-,22-,26?,27+,36-/m1/s1
• InChIKey: ZXZDVWBADJJRQE-LFIGRAQESA-N
• XLogP: 4.72
• TPSA: 165.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 70890548) is tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3=NC(C(C)C)CS3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is ZXZDVWBADJJRQE-LFIGRAQESA-N. The full InChI is InChI=1S/C36H49N5O8S2/c1-9-21-16-36(21,33(43)40-51(45,46)23-10-11-23)39-31(42)27-14-22(17-41(27)34(44)49-35(5,6)7)48-29-15-25(32-38-26(18-50-32)19(2)3)37-30-20(4)28(47-8)13-12-24(29)30/h12-13,15,19,21-23,26-27H,9-11,14,16-18H2,1-8H3,(H,39,42)(H,40,43)/t21-,22-,26?,27+,36-/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 743.95 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 70890548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).