methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H54ClN7O6 — CID 58519348

About methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58519348) has the molecular formula C43H54ClN7O6 and a molecular weight of 800.40 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58519348
• Molecular Formula: C43H54ClN7O6
• Molecular Weight: 800.40 g/mol
• Exact Mass: 799.38
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-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]1C1=NC=C(c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C43H54ClN7O6/c1-23(2)35(47-42(54)56-7)40(52)50-21-25(5)17-33(50)32-19-31(20-45-32)29-11-9-27(10-12-29)28-13-15-30(16-14-28)37-38(44)49-39(46-37)34-18-26(6)22-51(34)41(53)36(24(3)4)48-43(55)57-8/h9-16,20,23-26,33-36H,17-19,21-22H2,1-8H3,(H,46,49)(H,47,54)(H,48,55)/t25-,26-,33-,34-,35-,36-/m0/s1
• InChIKey: LJRXTCIIBJDYBK-PADFDGBLSA-N
• XLogP: 7.49
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.40
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58519348) is methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-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-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-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]1C1=NC=C(c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LJRXTCIIBJDYBK-PADFDGBLSA-N. The full InChI is InChI=1S/C43H54ClN7O6/c1-23(2)35(47-42(54)56-7)40(52)50-21-25(5)17-33(50)32-19-31(20-45-32)29-11-9-27(10-12-29)28-13-15-30(16-14-28)37-38(44)49-39(46-37)34-18-26(6)22-51(34)41(53)36(24(3)4)48-43(55)57-8/h9-16,20,23-26,33-36H,17-19,21-22H2,1-8H3,(H,46,49)(H,47,54)(H,48,55)/t25-,26-,33-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 800.40 g/mol, XLogP of 7.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58519348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).