tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H58N6O9S — CID 70861031

About tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70861031) has the molecular formula C48H58N6O9S and a molecular weight of 895.09 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70861031
• Molecular Formula: C48H58N6O9S
• Molecular Weight: 895.09 g/mol
• Exact Mass: 894.40
• IUPAC Name: tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@H]4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C48H58N6O9S/c1-30(2)42(51-46(58)63-47(3,4)5)44(56)54-29-34(62-40-27-37(31-17-11-10-12-18-31)50-38-25-33(61-6)22-23-35(38)40)26-39(54)43(55)52-48-28-32(48)19-13-8-7-9-16-24-49-36-20-14-15-21-41(36)64(59,60)53-45(48)57/h10-15,17-23,25,27,30,32,34,39,42,49H,7-9,16,24,26,28-29H2,1-6H3,(H,51,58)(H,52,55)(H,53,57)/b19-13-/t32-,34-,39+,42-,48-/m1/s1
• InChIKey: XAGUIAYSLPPEEE-BVDODWKNSA-N
• XLogP: 6.73
• TPSA: 194.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.09
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
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 tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70861031) is tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@H]4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XAGUIAYSLPPEEE-BVDODWKNSA-N. The full InChI is InChI=1S/C48H58N6O9S/c1-30(2)42(51-46(58)63-47(3,4)5)44(56)54-29-34(62-40-27-37(31-17-11-10-12-18-31)50-38-25-33(61-6)22-23-35(38)40)26-39(54)43(55)52-48-28-32(48)19-13-8-7-9-16-24-49-36-20-14-15-21-41(36)64(59,60)53-45(48)57/h10-15,17-23,25,27,30,32,34,39,42,49H,7-9,16,24,26,28-29H2,1-6H3,(H,51,58)(H,52,55)(H,53,57)/b19-13-/t32-,34-,39+,42-,48-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 895.09 g/mol, XLogP of 6.73, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70861031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).