methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H54FN9O5S3 — CID 144668518

About methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144668518) has the molecular formula C48H54FN9O5S3 and a molecular weight of 952.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144668518
• Molecular Formula: C48H54FN9O5S3
• Molecular Weight: 952.22 g/mol
• Exact Mass: 951.34
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H](c2ncc(-c3ccc4c(c3)cc3n4C(c4csc(C5CC5)n4)Oc4cc(-c5cnc(S[C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)cc(F)c4-3)[nH]2)S1)C(C)C
• InChI: InChI=1S/C48H54FN9O5S3/c1-24(2)26(5)44(59)56-15-8-10-39(56)65-47-51-22-33(54-47)29-18-31(49)40-36-19-30-17-28(13-14-35(30)58(36)46(63-37(40)20-29)34-23-64-43(53-34)27-11-12-27)32-21-50-42(52-32)38-9-7-16-57(66-38)45(60)41(25(3)4)55-48(61)62-6/h13-14,17-27,38-39,41,46H,7-12,15-16H2,1-6H3,(H,50,52)(H,51,54)(H,55,61)/t26-,38-,39+,41-,46?/m0/s1
• InChIKey: DGLDMXCLGGKUCC-LOPYNNNSSA-N
• XLogP: 10.53
• TPSA: 163.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.22
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144668518) is methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@H](c2ncc(-c3ccc4c(c3)cc3n4C(c4csc(C5CC5)n4)Oc4cc(-c5cnc(S[C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)cc(F)c4-3)[nH]2)S1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DGLDMXCLGGKUCC-LOPYNNNSSA-N. The full InChI is InChI=1S/C48H54FN9O5S3/c1-24(2)26(5)44(59)56-15-8-10-39(56)65-47-51-22-33(54-47)29-18-31(49)40-36-19-30-17-28(13-14-35(30)58(36)46(63-37(40)20-29)34-23-64-43(53-34)27-11-12-27)32-21-50-42(52-32)38-9-7-16-57(66-38)45(60)41(25(3)4)55-48(61)62-6/h13-14,17-27,38-39,41,46H,7-12,15-16H2,1-6H3,(H,50,52)(H,51,54)(H,55,61)/t26-,38-,39+,41-,46?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 952.22 g/mol, XLogP of 10.53, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-[6-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[2-[(2R)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]sulfanyl-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]thiazinan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144668518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).