[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C44H52Cl2N8O6 — CID 67047998

About [(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67047998) has the molecular formula C44H52Cl2N8O6 and a molecular weight of 859.86 g/mol. Its IUPAC name is [(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67047998
• Molecular Formula: C44H52Cl2N8O6
• Molecular Weight: 859.86 g/mol
• Exact Mass: 858.34
• IUPAC Name: [(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(C#Cc3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C44H52Cl2N8O6/c1-23(2)33(49-43(57)60-8)41(55)53-21-25(5)19-31(53)39-47-34(37(45)50-39)29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)35-38(46)51-40(48-35)32-20-26(6)22-54(32)42(56)36(24(3)4)52(7)44(58)59/h11-18,23-26,31-33,36H,19-22H2,1-8H3,(H,47,50)(H,48,51)(H,49,57)(H,58,59)/t25-,26-,31-,32-,33-,36-/m0/s1
• InChIKey: NQBSZDNPCUZQQZ-TYQIVRBWSA-N
• XLogP: 8.01
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.86
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67047998) is [(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(C#Cc3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(C)C.

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

The InChIKey is NQBSZDNPCUZQQZ-TYQIVRBWSA-N. The full InChI is InChI=1S/C44H52Cl2N8O6/c1-23(2)33(49-43(57)60-8)41(55)53-21-25(5)19-31(53)39-47-34(37(45)50-39)29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)35-38(46)51-40(48-35)32-20-26(6)22-54(32)42(56)36(24(3)4)52(7)44(58)59/h11-18,23-26,31-33,36H,19-22H2,1-8H3,(H,47,50)(H,48,51)(H,49,57)(H,58,59)/t25-,26-,31-,32-,33-,36-/m0/s1.

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

[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 859.86 g/mol, XLogP of 8.01, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67047998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).