methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C53H62F2N8O7 — CID 137100994

About methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 137100994) has the molecular formula C53H62F2N8O7 and a molecular weight of 961.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 137100994
• Molecular Formula: C53H62F2N8O7
• Molecular Weight: 961.12 g/mol
• Exact Mass: 960.47
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCCC3)C4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C53H62F2N8O7/c1-28(2)44(59-51(67)69-5)49(65)62-26-33(54)21-42(62)46-56-25-41(58-46)31-12-10-30(11-13-31)35-15-16-36(39-24-53(23-38(35)39)18-8-7-9-19-53)32-14-17-40-37(20-32)48(64)61-47(57-40)43-22-34(55)27-63(43)50(66)45(29(3)4)60-52(68)70-6/h10-17,20,25,28-29,33-34,42-45H,7-9,18-19,21-24,26-27H2,1-6H3,(H,56,58)(H,59,67)(H,60,68)(H,57,61,64)/t33-,34+,42-,43+,44+,45+/m1/s1
• InChIKey: MVOQQZFBZQZNEG-CAQCTESSSA-N
• XLogP: 8.68
• TPSA: 191.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.12
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 137100994) is methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCCC3)C4)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MVOQQZFBZQZNEG-CAQCTESSSA-N. The full InChI is InChI=1S/C53H62F2N8O7/c1-28(2)44(59-51(67)69-5)49(65)62-26-33(54)21-42(62)46-56-25-41(58-46)31-12-10-30(11-13-31)35-15-16-36(39-24-53(23-38(35)39)18-8-7-9-19-53)32-14-17-40-37(20-32)48(64)61-47(57-40)43-22-34(55)27-63(43)50(66)45(29(3)4)60-52(68)70-6/h10-17,20,25,28-29,33-34,42-45H,7-9,18-19,21-24,26-27H2,1-6H3,(H,56,58)(H,59,67)(H,60,68)(H,57,61,64)/t33-,34+,42-,43+,44+,45+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 961.12 g/mol, XLogP of 8.68, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137100994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).