methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate

C48H54F3N9O4S — CID 173078852

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate (PubChem CID 173078852) has the molecular formula C48H54F3N9O4S and a molecular weight of 910.08 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate
• PubChem CID: 173078852
• Molecular Formula: C48H54F3N9O4S
• Molecular Weight: 910.08 g/mol
• Exact Mass: 909.40
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c5c4)N3c3cnc(-c4ccc(C(F)(F)F)cc4)s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C48H54F3N9O4S/c1-26(2)22-40(61)58-20-6-8-38(58)43-53-32-16-12-29(23-34(32)55-43)36-18-19-37(60(36)41-25-52-45(65-41)28-10-14-31(15-11-28)48(49,50)51)30-13-17-33-35(24-30)56-44(54-33)39-9-7-21-59(39)46(62)42(27(3)4)57-47(63)64-5/h10-17,23-27,36-39,42H,6-9,18-22H2,1-5H3,(H,53,55)(H,54,56)(H,57,63)/t36-,37-,38+,39+,42+/m1/s1
• InChIKey: XLFSCWDUBSFPCH-VZRQQIPSSA-N
• XLogP: 10.42
• TPSA: 152.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.08
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate (CID 173078852) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c5c4)N3c3cnc(-c4ccc(C(F)(F)F)cc4)s3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate?

The InChIKey is XLFSCWDUBSFPCH-VZRQQIPSSA-N. The full InChI is InChI=1S/C48H54F3N9O4S/c1-26(2)22-40(61)58-20-6-8-38(58)43-53-32-16-12-29(23-34(32)55-43)36-18-19-37(60(36)41-25-52-45(65-41)28-10-14-31(15-11-28)48(49,50)51)30-13-17-33-35(24-30)56-44(54-33)39-9-7-21-59(39)46(62)42(27(3)4)57-47(63)64-5/h10-17,23-27,36-39,42H,6-9,18-22H2,1-5H3,(H,53,55)(H,54,56)(H,57,63)/t36-,37-,38+,39+,42+/m1/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate has a molecular weight of 910.08 g/mol, XLogP of 10.42, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(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]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 173078852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).