(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

C36H43N7O9S2 — CID 25117270

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 25117270) has the molecular formula C36H43N7O9S2 and a molecular weight of 781.91 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 25117270
• Molecular Formula: C36H43N7O9S2
• Molecular Weight: 781.91 g/mol
• Exact Mass: 781.26
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@H]1NC(=O)OC1(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H43N7O9S2/c1-7-19-15-36(19,32(46)42-54(48,49)22-9-10-22)41-30(44)27-13-21(16-43(27)31(45)29-35(4,5)52-34(47)40-29)51-28-14-25(26-17-53-33(39-26)37-18(2)3)38-24-12-20(50-6)8-11-23(24)28/h7-8,11-12,14,17-19,21-22,27,29H,1,9-10,13,15-16H2,2-6H3,(H,37,39)(H,40,47)(H,41,44)(H,42,46)/t19-,21-,27+,29-,36-/m1/s1
• InChIKey: HCLOJCQZBGLZEA-GEKMMWKVSA-N
• XLogP: 3.09
• TPSA: 207.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.91
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 25117270) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@H]1NC(=O)OC1(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is HCLOJCQZBGLZEA-GEKMMWKVSA-N. The full InChI is InChI=1S/C36H43N7O9S2/c1-7-19-15-36(19,32(46)42-54(48,49)22-9-10-22)41-30(44)27-13-21(16-43(27)31(45)29-35(4,5)52-34(47)40-29)51-28-14-25(26-17-53-33(39-26)37-18(2)3)38-24-12-20(50-6)8-11-23(24)28/h7-8,11-12,14,17-19,21-22,27,29H,1,9-10,13,15-16H2,2-6H3,(H,37,39)(H,40,47)(H,41,44)(H,42,46)/t19-,21-,27+,29-,36-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 781.91 g/mol, XLogP of 3.09, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(4S)-5,5-dimethyl-2-oxo-1,3-oxazolidine-4-carbonyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25117270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).