methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C44H58N6O9S — CID 163916999

About methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 163916999) has the molecular formula C44H58N6O9S and a molecular weight of 847.05 g/mol. Its IUPAC name is methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 163916999
• Molecular Formula: C44H58N6O9S
• Molecular Weight: 847.05 g/mol
• Exact Mass: 846.40
• IUPAC Name: methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C44H58N6O9S/c1-11-25-20-44(25,39(54)57-10)49-37(52)31-18-27(22-50(31)38(53)36(43(6,7)8)48-41(55)59-26-14-12-13-15-26)58-33-19-29(45-35-24(2)32(56-9)17-16-28(33)35)30-23-60-40(46-30)47-34(51)21-42(3,4)5/h11,16-17,19,23,25-27,31,36H,1,12-15,18,20-22H2,2-10H3,(H,48,55)(H,49,52)(H,46,47,51)/t25?,27-,31+,36-,44-/m1/s1
• InChIKey: QXCZTVSMBKMMJO-KPERPBAVSA-N
• XLogP: 6.72
• TPSA: 187.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.05
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 163916999) is methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.

What is the InChIKey of methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is QXCZTVSMBKMMJO-KPERPBAVSA-N. The full InChI is InChI=1S/C44H58N6O9S/c1-11-25-20-44(25,39(54)57-10)49-37(52)31-18-27(22-50(31)38(53)36(43(6,7)8)48-41(55)59-26-14-12-13-15-26)58-33-19-29(45-35-24(2)32(56-9)17-16-28(33)35)30-23-60-40(46-30)47-34(51)21-42(3,4)5/h11,16-17,19,23,25-27,31,36H,1,12-15,18,20-22H2,2-10H3,(H,48,55)(H,49,52)(H,46,47,51)/t25?,27-,31+,36-,44-/m1/s1.

What are the key properties of methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 847.05 g/mol, XLogP of 6.72, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 163916999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).