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

C54H67N8O7+ — CID 137077081

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

methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 137077081) has the molecular formula C54H67N8O7+ and a molecular weight of 940.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 137077081
• Molecular Formula: C54H67N8O7+
• Molecular Weight: 940.18 g/mol
• Exact Mass: 939.51
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1[n+]1c[nH]c(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)c1)C(C)C
• InChI: InChI=1S/C54H66N8O7/c1-30(2)46(57-52(66)68-7)50(64)61-26-32(5)21-44(61)48-56-42-18-15-36(23-39(42)49(63)59-48)38-17-16-37(40-24-54(25-41(38)40)19-9-10-20-54)34-11-13-35(14-12-34)43-28-60(29-55-43)45-22-33(6)27-62(45)51(65)47(31(3)4)58-53(67)69-8/h11-18,23,28-33,44-47H,9-10,19-22,24-27H2,1-8H3,(H3,56,57,58,59,63,66,67)/p+1/t32-,33-,44-,45-,46-,47-/m0/s1
• InChIKey: CSXRTNOFKWBLBJ-JHROAJTESA-O
• XLogP: 8.24
• TPSA: 182.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.18
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 137077081) is methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1[n+]1c[nH]c(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)c1)C(C)C.

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

The InChIKey is CSXRTNOFKWBLBJ-JHROAJTESA-O. The full InChI is InChI=1S/C54H66N8O7/c1-30(2)46(57-52(66)68-7)50(64)61-26-32(5)21-44(61)48-56-42-18-15-36(23-39(42)49(63)59-48)38-17-16-37(40-24-54(25-41(38)40)19-9-10-20-54)34-11-13-35(14-12-34)43-28-60(29-55-43)45-22-33(6)27-62(45)51(65)47(31(3)4)58-53(67)69-8/h11-18,23,28-33,44-47H,9-10,19-22,24-27H2,1-8H3,(H3,56,57,58,59,63,66,67)/p+1/t32-,33-,44-,45-,46-,47-/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 940.18 g/mol, XLogP of 8.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137077081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).