methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H62N12O6 — CID 89497405

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)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-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89497405) has the molecular formula C48H62N12O6 and a molecular weight of 903.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)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-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89497405
• Molecular Formula: C48H62N12O6
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.49
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-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)[C@@H](OC(N)=O)C(C)C)[nH]c5c4)N3c3cnc(N4CCCCC4)nc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C48H62N12O6/c1-27(2)40(56-48(64)65-5)44(61)58-21-9-11-38(58)42-52-32-15-13-29(23-34(32)54-42)36-17-18-37(60(36)31-25-50-47(51-26-31)57-19-7-6-8-20-57)30-14-16-33-35(24-30)55-43(53-33)39-12-10-22-59(39)45(62)41(28(3)4)66-46(49)63/h13-16,23-28,36-41H,6-12,17-22H2,1-5H3,(H2,49,63)(H,52,54)(H,53,55)(H,56,64)/t36-,37-,38+,39+,40+,41+/m1/s1
• InChIKey: NYKZLPRLIUYWKG-CPIGRZJLSA-N
• XLogP: 7.13
• TPSA: 220.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.10
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)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-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89497405) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)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-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)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-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-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)[C@@H](OC(N)=O)C(C)C)[nH]c5c4)N3c3cnc(N4CCCCC4)nc3)cc2[nH]1)C(C)C.

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

The InChIKey is NYKZLPRLIUYWKG-CPIGRZJLSA-N. The full InChI is InChI=1S/C48H62N12O6/c1-27(2)40(56-48(64)65-5)44(61)58-21-9-11-38(58)42-52-32-15-13-29(23-34(32)54-42)36-17-18-37(60(36)31-25-50-47(51-26-31)57-19-7-6-8-20-57)30-14-16-33-35(24-30)55-43(53-33)39-12-10-22-59(39)45(62)41(28(3)4)66-46(49)63/h13-16,23-28,36-41H,6-12,17-22H2,1-5H3,(H2,49,63)(H,52,54)(H,53,55)(H,56,64)/t36-,37-,38+,39+,40+,41+/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-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)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-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 903.10 g/mol, XLogP of 7.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 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-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89497405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).