trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C35H45ClN4O8 — CID 89085866

About trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 89085866) has the molecular formula C35H45ClN4O8 and a molecular weight of 685.22 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 89085866
• Molecular Formula: C35H45ClN4O8
• Molecular Weight: 685.22 g/mol
• Exact Mass: 684.29
• IUPAC Name: trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C35H45ClN4O8/c1-7-20-18-35(20,32(43)45-6)39-30(41)25-16-22(47-26-17-27(46-8-2)37-28-23(26)14-11-15-24(28)36)19-40(25)31(42)29(34(3,4)5)38-33(44)48-21-12-9-10-13-21/h7,11,14-15,17,20-22,25,29H,1,8-10,12-13,16,18-19H2,2-6H3,(H,38,44)(H,39,41)/t20-,22-,25+,29-,35-/m1/s1
• InChIKey: PABDQULCVFCQFC-KNVDVWLHSA-N
• XLogP: 4.95
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.22
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 89085866) is trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.

What is the InChIKey of trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is PABDQULCVFCQFC-KNVDVWLHSA-N. The full InChI is InChI=1S/C35H45ClN4O8/c1-7-20-18-35(20,32(43)45-6)39-30(41)25-16-22(47-26-17-27(46-8-2)37-28-23(26)14-11-15-24(28)36)19-40(25)31(42)29(34(3,4)5)38-33(44)48-21-12-9-10-13-21/h7,11,14-15,17,20-22,25,29H,1,8-10,12-13,16,18-19H2,2-6H3,(H,38,44)(H,39,41)/t20-,22-,25+,29-,35-/m1/s1.

What are the key properties of trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 685.22 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-1-[[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 89085866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).