[(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C46H54F3N9O6 — CID 118876221

About [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 118876221) has the molecular formula C46H54F3N9O6 and a molecular weight of 885.99 g/mol. Its IUPAC name is [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 118876221
• Molecular Formula: C46H54F3N9O6
• Molecular Weight: 885.99 g/mol
• Exact Mass: 885.41
• IUPAC Name: [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc([C@H]3CCC(c4ccc5nc(C6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3ccc(C(F)(F)F)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C46H54F3N9O6/c1-24(2)38(54-44(61)62)42(59)56-20-6-8-36(56)40-50-30-16-10-26(22-32(30)52-40)34-18-19-35(58(34)29-14-12-28(13-15-29)46(47,48)49)27-11-17-31-33(23-27)53-41(51-31)37-9-7-21-57(37)43(60)39(25(3)4)55-45(63)64-5/h10-17,22-25,34-39,54H,6-9,18-21H2,1-5H3,(H,50,52)(H,51,53)(H,55,63)(H,61,62)/t34?,35-,36?,37?,38+,39?/m1/s1
• InChIKey: BBQXHLASBSDWHQ-GVAUUAMSSA-N
• XLogP: 8.54
• TPSA: 188.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.99
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 118876221) is [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc([C@H]3CCC(c4ccc5nc(C6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3ccc(C(F)(F)F)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is BBQXHLASBSDWHQ-GVAUUAMSSA-N. The full InChI is InChI=1S/C46H54F3N9O6/c1-24(2)38(54-44(61)62)42(59)56-20-6-8-36(56)40-50-30-16-10-26(22-32(30)52-40)34-18-19-35(58(34)29-14-12-28(13-15-29)46(47,48)49)27-11-17-31-33(23-27)53-41(51-31)37-9-7-21-57(37)43(60)39(25(3)4)55-45(63)64-5/h10-17,22-25,34-39,54H,6-9,18-21H2,1-5H3,(H,50,52)(H,51,53)(H,55,63)(H,61,62)/t34?,35-,36?,37?,38+,39?/m1/s1.

What are the key properties of [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 885.99 g/mol, XLogP of 8.54, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118876221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).