methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H55F3N10O6 — CID 87319668

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87319668) has the molecular formula C46H55F3N10O6 and a molecular weight of 901.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87319668
• Molecular Formula: C46H55F3N10O6
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C(F)(F)F)nc3)cc2[nH]1
• InChI: InChI=1S/C46H55F3N10O6/c1-6-25(4)39(65-44(50)62)43(61)58-20-8-10-36(58)41-53-30-15-12-27(22-32(30)55-41)34-17-16-33(59(34)28-13-18-37(51-23-28)46(47,48)49)26-11-14-29-31(21-26)54-40(52-29)35-9-7-19-57(35)42(60)38(24(2)3)56-45(63)64-5/h11-15,18,21-25,33-36,38-39H,6-10,16-17,19-20H2,1-5H3,(H2,50,62)(H,52,54)(H,53,55)(H,56,63)/t25?,33-,34-,35+,36+,38+,39+/m1/s1
• InChIKey: BUEDYKZENJPTGG-IKMFGSIUSA-N
• XLogP: 8.15
• TPSA: 204.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.00
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87319668) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C(F)(F)F)nc3)cc2[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BUEDYKZENJPTGG-IKMFGSIUSA-N. The full InChI is InChI=1S/C46H55F3N10O6/c1-6-25(4)39(65-44(50)62)43(61)58-20-8-10-36(58)41-53-30-15-12-27(22-32(30)55-41)34-17-16-33(59(34)28-13-18-37(51-23-28)46(47,48)49)26-11-14-29-31(21-26)54-40(52-29)35-9-7-19-57(35)42(60)38(24(2)3)56-45(63)64-5/h11-15,18,21-25,33-36,38-39H,6-10,16-17,19-20H2,1-5H3,(H2,50,62)(H,52,54)(H,53,55)(H,56,63)/t25?,33-,34-,35+,36+,38+,39+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 901.00 g/mol, XLogP of 8.15, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87319668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).