[(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C46H54Cl2N8O6 — CID 66982096

About [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 66982096) has the molecular formula C46H54Cl2N8O6 and a molecular weight of 885.89 g/mol. Its IUPAC name is [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 66982096
• Molecular Formula: C46H54Cl2N8O6
• Molecular Weight: 885.89 g/mol
• Exact Mass: 884.35
• IUPAC Name: [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc(-c2ccc3cc(-c4ccc(-c5nc([C@@H]6CC[C@H](C)N6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5Cl)cc4)ccc3c2)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C46H54Cl2N8O6/c1-23(2)35(51-45(59)62-8)43(57)55-25(5)9-19-33(55)41-50-37(40(48)53-41)32-18-17-30-21-29(15-16-31(30)22-32)27-11-13-28(14-12-27)36-39(47)52-42(49-36)34-20-10-26(6)56(34)44(58)38(24(3)4)54(7)46(60)61/h11-18,21-26,33-35,38H,9-10,19-20H2,1-8H3,(H,49,52)(H,50,53)(H,51,59)(H,60,61)/t25-,26-,33-,34-,35-,38-/m0/s1
• InChIKey: UINISWWCVQHALC-BLMYYDKBSA-N
• XLogP: 9.71
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.89
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 66982096) is [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc(-c2ccc3cc(-c4ccc(-c5nc([C@@H]6CC[C@H](C)N6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5Cl)cc4)ccc3c2)c(Cl)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is UINISWWCVQHALC-BLMYYDKBSA-N. The full InChI is InChI=1S/C46H54Cl2N8O6/c1-23(2)35(51-45(59)62-8)43(57)55-25(5)9-19-33(55)41-50-37(40(48)53-41)32-18-17-30-21-29(15-16-31(30)22-32)27-11-13-28(14-12-27)36-39(47)52-42(49-36)34-20-10-26(6)56(34)44(58)38(24(3)4)54(7)46(60)61/h11-18,21-26,33-35,38H,9-10,19-20H2,1-8H3,(H,49,52)(H,50,53)(H,51,59)(H,60,61)/t25-,26-,33-,34-,35-,38-/m0/s1.

What are the key properties of [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 885.89 g/mol, XLogP of 9.71, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66982096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).