methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C46H63ClN8O8S — CID 88583746

About methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 88583746) has the molecular formula C46H63ClN8O8S and a molecular weight of 923.58 g/mol. Its IUPAC name is methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 88583746
• Molecular Formula: C46H63ClN8O8S
• Molecular Weight: 923.58 g/mol
• Exact Mass: 922.42
• IUPAC Name: methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CSC(NC(C)C)=N3)nc3c(Cl)c(OCCN4CCNCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C46H63ClN8O8S/c1-8-28-22-46(28,42(58)60-7)53-40(56)34-20-30(23-55(34)41(57)39(45(4,5)6)52-44(59)63-29-18-26-17-27(26)19-29)62-36-21-32(33-24-64-43(51-33)49-25(2)3)50-38-31(36)9-10-35(37(38)47)61-16-15-54-13-11-48-12-14-54/h8-10,21,25-30,33-34,39,48H,1,11-20,22-24H2,2-7H3,(H,49,51)(H,52,59)(H,53,56)/t26-,27+,28-,29?,30-,33?,34+,39-,46?/m1/s1
• InChIKey: RWDFLHPCECJITJ-VMSMAFKFSA-N
• XLogP: 4.84
• TPSA: 185.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 88583746) is methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CSC(NC(C)C)=N3)nc3c(Cl)c(OCCN4CCNCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.

What is the InChIKey of methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is RWDFLHPCECJITJ-VMSMAFKFSA-N. The full InChI is InChI=1S/C46H63ClN8O8S/c1-8-28-22-46(28,42(58)60-7)53-40(56)34-20-30(23-55(34)41(57)39(45(4,5)6)52-44(59)63-29-18-26-17-27(26)19-29)62-36-21-32(33-24-64-43(51-33)49-25(2)3)50-38-31(36)9-10-35(37(38)47)61-16-15-54-13-11-48-12-14-54/h8-10,21,25-30,33-34,39,48H,1,11-20,22-24H2,2-7H3,(H,49,51)(H,52,59)(H,53,56)/t26-,27+,28-,29?,30-,33?,34+,39-,46?/m1/s1.

What are the key properties of methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 923.58 g/mol, XLogP of 4.84, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-piperazin-1-ylethoxy)-2-[2-(propan-2-ylamino)-4,5-dihydro-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 88583746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).