trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C41H52N6O9S — CID 58680687

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 58680687) has the molecular formula C41H52N6O9S and a molecular weight of 804.97 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 58680687
• Molecular Formula: C41H52N6O9S
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.35
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H52N6O9S/c1-9-22-18-41(22,36(51)52)46-34(49)30-16-25(20-47(30)35(50)33(40(5,6)7)45-38(53)56-23-11-10-12-23)55-31-17-28(42-27-15-24(54-8)13-14-26(27)31)29-21-57-37(43-29)44-32(48)19-39(2,3)4/h9,13-15,17,21-23,25,30,33H,1,10-12,16,18-20H2,2-8H3,(H,45,53)(H,46,49)(H,51,52)(H,43,44,48)/t22-,25-,30+,33-,41-/m1/s1
• InChIKey: QNGLHKVOGXFDJD-MTCJHGQESA-N
• XLogP: 5.93
• TPSA: 198.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 58680687) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is QNGLHKVOGXFDJD-MTCJHGQESA-N. The full InChI is InChI=1S/C41H52N6O9S/c1-9-22-18-41(22,36(51)52)46-34(49)30-16-25(20-47(30)35(50)33(40(5,6)7)45-38(53)56-23-11-10-12-23)55-31-17-28(42-27-15-24(54-8)13-14-26(27)31)29-21-57-37(43-29)44-32(48)19-39(2,3)4/h9,13-15,17,21-23,25,30,33H,1,10-12,16,18-20H2,2-8H3,(H,45,53)(H,46,49)(H,51,52)(H,43,44,48)/t22-,25-,30+,33-,41-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 804.97 g/mol, XLogP of 5.93, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 58680687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).