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

C46H55ClN8O6 — CID 66982029

About [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 66982029) has the molecular formula C46H55ClN8O6 and a molecular weight of 851.45 g/mol. Its IUPAC name is [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 66982029
• Molecular Formula: C46H55ClN8O6
• Molecular Weight: 851.45 g/mol
• Exact Mass: 850.39
• IUPAC Name: [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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]1c1ncc(-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)[nH]1)C(C)C
• InChI: InChI=1S/C46H55ClN8O6/c1-24(2)37(51-45(58)61-8)43(56)54-26(5)9-19-35(54)41-48-23-34(49-41)33-18-17-31-21-30(15-16-32(31)22-33)28-11-13-29(14-12-28)38-40(47)52-42(50-38)36-20-10-27(6)55(36)44(57)39(25(3)4)53(7)46(59)60/h11-18,21-27,35-37,39H,9-10,19-20H2,1-8H3,(H,48,49)(H,50,52)(H,51,58)(H,59,60)/t26-,27-,35-,36-,37-,39-/m0/s1
• InChIKey: JTLBZMDFGDFROF-JOVUNMSGSA-N
• XLogP: 9.06
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.45
LogP ≤ 5	9.06
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-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 66982029) is [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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]1c1ncc(-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)[nH]1)C(C)C.

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

The InChIKey is JTLBZMDFGDFROF-JOVUNMSGSA-N. The full InChI is InChI=1S/C46H55ClN8O6/c1-24(2)37(51-45(58)61-8)43(56)54-26(5)9-19-35(54)41-48-23-34(49-41)33-18-17-31-21-30(15-16-32(31)22-33)28-11-13-29(14-12-28)38-40(47)52-42(50-38)36-20-10-27(6)55(36)44(57)39(25(3)4)53(7)46(59)60/h11-18,21-27,35-37,39H,9-10,19-20H2,1-8H3,(H,48,49)(H,50,52)(H,51,58)(H,59,60)/t26-,27-,35-,36-,37-,39-/m0/s1.

What are the key properties of [(2S)-1-[(2S,5S)-2-[5-chloro-4-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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 851.45 g/mol, XLogP of 9.06, 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-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-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 66982029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).