methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50F2N10O6 — CID 66837311

About methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66837311) has the molecular formula C44H50F2N10O6 and a molecular weight of 852.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-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-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66837311
• Molecular Formula: C44H50F2N10O6
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2c4ccc(-c5cnc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4nc(C)n32)[nH]1)C(C)C
• InChI: InChI=1S/C44H50F2N10O6/c1-21(2)36(52-43(59)61-6)41(57)54-14-8-9-33(54)39-47-18-30(50-39)24-11-13-32-28(15-24)35(46)38-27-12-10-25(16-29(27)49-23(5)56(32)38)31-19-48-40(51-31)34-17-26(45)20-55(34)42(58)37(22(3)4)53-44(60)62-7/h10-13,15-16,18-19,21-22,26,33-34,36-37H,8-9,14,17,20H2,1-7H3,(H,47,50)(H,48,51)(H,52,59)(H,53,60)/t26-,33+,34+,36+,37+/m1/s1
• InChIKey: ITLRBUJOTNZXMP-WHTKFEKPSA-N
• XLogP: 6.90
• TPSA: 191.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-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-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66837311) is methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-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-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-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-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2c4ccc(-c5cnc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4nc(C)n32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ITLRBUJOTNZXMP-WHTKFEKPSA-N. The full InChI is InChI=1S/C44H50F2N10O6/c1-21(2)36(52-43(59)61-6)41(57)54-14-8-9-33(54)39-47-18-30(50-39)24-11-13-32-28(15-24)35(46)38-27-12-10-25(16-29(27)49-23(5)56(32)38)31-19-48-40(51-31)34-17-26(45)20-55(34)42(58)37(22(3)4)53-44(60)62-7/h10-13,15-16,18-19,21-22,26,33-34,36-37H,8-9,14,17,20H2,1-7H3,(H,47,50)(H,48,51)(H,52,59)(H,53,60)/t26-,33+,34+,36+,37+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 852.94 g/mol, XLogP of 6.90, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66837311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).