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

C49H55F3N10O6S — CID 90983369

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

[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 90983369) has the molecular formula C49H55F3N10O6S and a molecular weight of 969.10 g/mol. Its IUPAC name is [1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 90983369
• Molecular Formula: C49H55F3N10O6S
• Molecular Weight: 969.10 g/mol
• Exact Mass: 968.40
• IUPAC Name: [1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]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(C3CCC(c4ccc5nc(C6CCCN6C(=O)C(NC(=O)O)C(C)C)[nH]c5c4)N3c3cnc(-c4ccc(C(F)(F)F)cc4)s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C49H55F3N10O6S/c1-25(2)40(58-47(65)66)45(63)60-20-6-8-37(60)42-54-31-16-12-28(22-33(31)56-42)35-18-19-36(62(35)39-24-53-44(69-39)27-10-14-30(15-11-27)49(50,51)52)29-13-17-32-34(23-29)57-43(55-32)38-9-7-21-61(38)46(64)41(26(3)4)59-48(67)68-5/h10-17,22-26,35-38,40-41,58H,6-9,18-21H2,1-5H3,(H,54,56)(H,55,57)(H,59,67)(H,65,66)
• InChIKey: MMMGBCMRYUOOIR-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 201.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.10
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 90983369) is [1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

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

The canonical SMILES for [1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]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(C3CCC(c4ccc5nc(C6CCCN6C(=O)C(NC(=O)O)C(C)C)[nH]c5c4)N3c3cnc(-c4ccc(C(F)(F)F)cc4)s3)cc2[nH]1)C(C)C.

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

The InChIKey is MMMGBCMRYUOOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55F3N10O6S/c1-25(2)40(58-47(65)66)45(63)60-20-6-8-37(60)42-54-31-16-12-28(22-33(31)56-42)35-18-19-36(62(35)39-24-53-44(69-39)27-10-14-30(15-11-27)49(50,51)52)29-13-17-32-34(23-29)57-43(55-32)38-9-7-21-61(38)46(64)41(26(3)4)59-48(67)68-5/h10-17,22-26,35-38,40-41,58H,6-9,18-21H2,1-5H3,(H,54,56)(H,55,57)(H,59,67)(H,65,66).

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

[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 969.10 g/mol, XLogP of 9.66, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 90983369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).