methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H62N8O6 — CID 90053726

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90053726) has the molecular formula C48H62N8O6 and a molecular weight of 847.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90053726
• Molecular Formula: C48H62N8O6
• Molecular Weight: 847.07 g/mol
• Exact Mass: 846.48
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4CC3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C48H62N8O6/c1-27(2)41(53-47(59)61-5)45(57)55-23-9-7-11-37(55)43-49-25-35(51-43)30-15-13-29(14-16-30)33-21-22-34(40-32-19-17-31(18-20-32)39(33)40)36-26-50-44(52-36)38-12-8-10-24-56(38)46(58)42(28(3)4)54-48(60)62-6/h13-16,21-22,25-28,31-32,37-38,41-42H,7-12,17-20,23-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t31?,32?,37-,38-,41-,42-/m0/s1
• InChIKey: RUQQYBHGLQNCKF-AIPOTRHNSA-N
• XLogP: 8.76
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90053726) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4CC3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RUQQYBHGLQNCKF-AIPOTRHNSA-N. The full InChI is InChI=1S/C48H62N8O6/c1-27(2)41(53-47(59)61-5)45(57)55-23-9-7-11-37(55)43-49-25-35(51-43)30-15-13-29(14-16-30)33-21-22-34(40-32-19-17-31(18-20-32)39(33)40)36-26-50-44(52-36)38-12-8-10-24-56(38)46(58)42(28(3)4)54-48(60)62-6/h13-16,21-22,25-28,31-32,37-38,41-42H,7-12,17-20,23-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t31?,32?,37-,38-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 847.07 g/mol, XLogP of 8.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90053726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).