trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

C39H53ClN2O11S — CID 159806765

About trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (PubChem CID 159806765) has the molecular formula C39H53ClN2O11S and a molecular weight of 793.38 g/mol. Its IUPAC name is trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
• PubChem CID: 159806765
• Molecular Formula: C39H53ClN2O11S
• Molecular Weight: 793.38 g/mol
• Exact Mass: 792.31
• IUPAC Name: trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
• SMILES: CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)OS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@](C)(CC(=O)OC(C)(C)C)C(C)C)C2)c2cccc(Cl)c2n1
• InChI: InChI=1S/C39H53ClN2O11S/c1-10-24-19-39(24,35(46)52-54(47,48)53-37(8)15-16-37)20-29(43)28-17-25(50-30-18-31(49-11-2)41-33-26(30)13-12-14-27(33)40)22-42(28)34(45)38(9,23(3)4)21-32(44)51-36(5,6)7/h12-14,18,23-25,28H,10-11,15-17,19-22H2,1-9H3/t24-,25-,28+,38+,39-/m1/s1
• InChIKey: SGUCXNZBDIXDLQ-NHPVQVNHSA-N
• XLogP: 6.76
• TPSA: 164.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.38
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The IUPAC name of trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (CID 159806765) is trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)OS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@](C)(CC(=O)OC(C)(C)C)C(C)C)C2)c2cccc(Cl)c2n1.

What is the InChIKey of trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

The InChIKey is SGUCXNZBDIXDLQ-NHPVQVNHSA-N. The full InChI is InChI=1S/C39H53ClN2O11S/c1-10-24-19-39(24,35(46)52-54(47,48)53-37(8)15-16-37)20-29(43)28-17-25(50-30-18-31(49-11-2)41-33-26(30)13-12-14-27(33)40)22-42(28)34(45)38(9,23(3)4)21-32(44)51-36(5,6)7/h12-14,18,23-25,28H,10-11,15-17,19-22H2,1-9H3/t24-,25-,28+,38+,39-/m1/s1.

What are the key properties of trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?

trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 793.38 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1-methylcyclopropyl)oxysulfonyl (1R,2R)-1-[2-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 159806765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).