methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H49FN10O7S — CID 146951835

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

methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146951835) has the molecular formula C46H49FN10O7S and a molecular weight of 905.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146951835
• Molecular Formula: C46H49FN10O7S
• Molecular Weight: 905.03 g/mol
• Exact Mass: 904.35
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)O[C@@H](c2cnc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C46H49FN10O7S/c1-23(2)39(54-46(61)63-4)43(59)56-14-6-8-33(56)41-48-19-29(52-41)25-11-12-31-27(15-25)17-34-38-28(47)16-26(18-35(38)64-44(57(31)34)36-21-50-42(65-36)24-9-10-24)30-20-49-40(53-30)32-7-5-13-55(32)37(58)22-51-45(60)62-3/h11-12,15-21,23-24,32-33,39,44H,5-10,13-14,22H2,1-4H3,(H,48,52)(H,49,53)(H,51,60)(H,54,61)/t32?,33-,39-,44-/m0/s1
• InChIKey: AIWNSJXVYRFRAV-KOVVLLQJSA-N
• XLogP: 7.56
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.03
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146951835) is methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NCC(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)O[C@@H](c2cnc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1.

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

The InChIKey is AIWNSJXVYRFRAV-KOVVLLQJSA-N. The full InChI is InChI=1S/C46H49FN10O7S/c1-23(2)39(54-46(61)63-4)43(59)56-14-6-8-33(56)41-48-19-29(52-41)25-11-12-31-27(15-25)17-34-38-28(47)16-26(18-35(38)64-44(57(31)34)36-21-50-42(65-36)24-9-10-24)30-20-49-40(53-30)32-7-5-13-55(32)37(58)22-51-45(60)62-3/h11-12,15-21,23-24,32-33,39,44H,5-10,13-14,22H2,1-4H3,(H,48,52)(H,49,53)(H,51,60)(H,54,61)/t32?,33-,39-,44-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 905.03 g/mol, XLogP of 7.56, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146951835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).