[(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C48H64ClN7O9S — CID 134503638

About [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 134503638) has the molecular formula C48H64ClN7O9S and a molecular weight of 950.60 g/mol. Its IUPAC name is [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134503638
• Molecular Formula: C48H64ClN7O9S
• Molecular Weight: 950.60 g/mol
• Exact Mass: 949.42
• IUPAC Name: [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC1CC[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@@H]1CC2=C(C)[C@@H]2C1)C(C)(C)C)C1OC1O
• InChI: InChI=1S/C48H64ClN7O9S/c1-8-27-11-12-48(27,41-44(59)65-41)54-42(57)35-21-29(23-56(35)43(58)40(47(5,6)7)53-46(60)64-28-19-31-26(4)32(31)20-28)63-37-22-33(34-24-66-45(52-34)50-25(2)3)51-39-30(37)9-10-36(38(39)49)62-18-15-55-13-16-61-17-14-55/h9-10,22,24-25,27-29,31,35,40-41,44,59H,8,11-21,23H2,1-7H3,(H,50,52)(H,53,60)(H,54,57)/t27?,28-,29+,31-,35-,40+,41?,44?,48+/m0/s1
• InChIKey: TUKKWVBVPREMER-DSPYPDHOSA-N
• XLogP: 6.53
• TPSA: 189.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.60
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 134503638) is [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC1CC[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@@H]1CC2=C(C)[C@@H]2C1)C(C)(C)C)C1OC1O.

What is the InChIKey of [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is TUKKWVBVPREMER-DSPYPDHOSA-N. The full InChI is InChI=1S/C48H64ClN7O9S/c1-8-27-11-12-48(27,41-44(59)65-41)54-42(57)35-21-29(23-56(35)43(58)40(47(5,6)7)53-46(60)64-28-19-31-26(4)32(31)20-28)63-37-22-33(34-24-66-45(52-34)50-25(2)3)51-39-30(37)9-10-36(38(39)49)62-18-15-55-13-16-61-17-14-55/h9-10,22,24-25,27-29,31,35,40-41,44,59H,8,11-21,23H2,1-7H3,(H,50,52)(H,53,60)(H,54,57)/t27?,28-,29+,31-,35-,40+,41?,44?,48+/m0/s1.

What are the key properties of [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 950.60 g/mol, XLogP of 6.53, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-6-methyl-3-bicyclo[3.1.0]hex-1(6)-enyl] N-[(2S)-1-[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R)-2-ethyl-1-(3-hydroxyoxiran-2-yl)cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134503638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).