tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride

C61H78Cl2N6O15S2 — CID 162040210

About tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride

tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 162040210) has the molecular formula C61H78Cl2N6O15S2 and a molecular weight of 1270.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 162040210
• Molecular Formula: C61H78Cl2N6O15S2
• Molecular Weight: 1270.36 g/mol
• Exact Mass: 1268.43
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1)C(=O)CS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)C(=O)CS(=O)(=O)C1CC1.Cl.Cl
• InChI: InChI=1S/C36H47N3O9S.C25H29N3O6S.2ClH/c1-8-22-18-36(22,31(40)20-49(44,45)25-10-11-25)38-33(42)29-16-24(47-30-13-14-37-28-15-23(46-7)9-12-26(28)30)19-39(29)34(43)27(21(2)3)17-32(41)48-35(4,5)6;1-3-15-12-25(15,23(29)14-35(31,32)18-5-6-18)28-24(30)21-11-17(13-27-21)34-22-8-9-26-20-10-16(33-2)4-7-19(20)22;;/h8-9,12-15,21-22,24-25,27,29H,1,10-11,16-20H2,2-7H3,(H,38,42);3-4,7-10,15,17-18,21,27H,1,5-6,11-14H2,2H3,(H,28,30);2*1H/t22-,24-,27+,29+,36-;15-,17-,21+,25-;;/m11../s1
• InChIKey: VKBQIYXCGDTPNF-DRGWUYMASA-N
• XLogP: 6.21
• TPSA: 281.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.36
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride?

The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride (CID 162040210) is tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride.

What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride?

The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1)C(=O)CS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)C(=O)CS(=O)(=O)C1CC1.Cl.Cl.

What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride?

The InChIKey is VKBQIYXCGDTPNF-DRGWUYMASA-N. The full InChI is InChI=1S/C36H47N3O9S.C25H29N3O6S.2ClH/c1-8-22-18-36(22,31(40)20-49(44,45)25-10-11-25)38-33(42)29-16-24(47-30-13-14-37-28-15-23(46-7)9-12-26(28)30)19-39(29)34(43)27(21(2)3)17-32(41)48-35(4,5)6;1-3-15-12-25(15,23(29)14-35(31,32)18-5-6-18)28-24(30)21-11-17(13-27-21)34-22-8-9-26-20-10-16(33-2)4-7-19(20)22;;/h8-9,12-15,21-22,24-25,27,29H,1,10-11,16-20H2,2-7H3,(H,38,42);3-4,7-10,15,17-18,21,27H,1,5-6,11-14H2,2H3,(H,28,30);2*1H/t22-,24-,27+,29+,36-;15-,17-,21+,25-;;/m11../s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride?

tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 1270.36 g/mol, XLogP of 6.21, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4-methylpentanoate;(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 162040210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).