methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H62N8O6 — CID 123920189

About methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123920189) has the molecular formula C47H62N8O6 and a molecular weight of 835.06 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123920189
• Molecular Formula: C47H62N8O6
• Molecular Weight: 835.06 g/mol
• Exact Mass: 834.48
• IUPAC Name: methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(NC(=O)OC)C(=O)N1CCCCC1(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C5(C)CCC(C)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)c3c2CCC3)[nH]1
• InChI: InChI=1S/C47H62N8O6/c1-9-36(52-44(58)60-7)40(56)54-24-11-10-22-46(54,5)42-49-26-38(51-42)35-20-19-32(33-13-12-14-34(33)35)30-15-17-31(18-16-30)37-25-48-43(50-37)47(6)23-21-29(4)27-55(47)41(57)39(28(2)3)53-45(59)61-8/h15-20,25-26,28-29,36,39H,9-14,21-24,27H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)
• InChIKey: GNNNKRKSRLLACE-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.06
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123920189) is methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC)C(=O)N1CCCCC1(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C5(C)CCC(C)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)c3c2CCC3)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GNNNKRKSRLLACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N8O6/c1-9-36(52-44(58)60-7)40(56)54-24-11-10-22-46(54,5)42-49-26-38(51-42)35-20-19-32(33-13-12-14-34(33)35)30-15-17-31(18-16-30)37-25-48-43(50-37)47(6)23-21-29(4)27-55(47)41(57)39(28(2)3)53-45(59)61-8/h15-20,25-26,28-29,36,39H,9-14,21-24,27H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59).

What are the key properties of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 835.06 g/mol, XLogP of 7.84, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)butanoyl]-2-methylpiperidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2,5-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123920189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).