trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C45H59N5O8S — CID 58078431

About trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 58078431) has the molecular formula C45H59N5O8S and a molecular weight of 830.06 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 58078431
• Molecular Formula: C45H59N5O8S
• Molecular Weight: 830.06 g/mol
• Exact Mass: 829.41
• IUPAC Name: trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(CC(=O)CC(C)(C)C)n3)nc3c(C)c(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C45H59N5O8S/c1-11-27-21-45(27,41(54)56-10)49-39(52)34-19-30(23-50(34)40(53)38(44(7,8)9)48-42(55)58-29-14-12-13-15-29)57-35-20-32(47-37-26(3)25(2)16-17-31(35)37)33-24-59-36(46-33)18-28(51)22-43(4,5)6/h11,16-17,20,24,27,29-30,34,38H,1,12-15,18-19,21-23H2,2-10H3,(H,48,55)(H,49,52)/t27-,30-,34+,38-,45-/m1/s1
• InChIKey: BPIAVSDXJMVYFP-OAFKQYKRSA-N
• XLogP: 7.19
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.06
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
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-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 58078431) is trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

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

The canonical SMILES for trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(CC(=O)CC(C)(C)C)n3)nc3c(C)c(C)ccc23)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)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is BPIAVSDXJMVYFP-OAFKQYKRSA-N. The full InChI is InChI=1S/C45H59N5O8S/c1-11-27-21-45(27,41(54)56-10)49-39(52)34-19-30(23-50(34)40(53)38(44(7,8)9)48-42(55)58-29-14-12-13-15-29)57-35-20-32(47-37-26(3)25(2)16-17-31(35)37)33-24-59-36(46-33)18-28(51)22-43(4,5)6/h11,16-17,20,24,27,29-30,34,38H,1,12-15,18-19,21-23H2,2-10H3,(H,48,55)(H,49,52)/t27-,30-,34+,38-,45-/m1/s1.

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

trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 830.06 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7,8-dimethylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 58078431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).