methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate

C51H51FN8O6 — CID 58566126

About methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate (PubChem CID 58566126) has the molecular formula C51H51FN8O6 and a molecular weight of 891.02 g/mol. Its IUPAC name is methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate
• PubChem CID: 58566126
• Molecular Formula: C51H51FN8O6
• Molecular Weight: 891.02 g/mol
• Exact Mass: 890.39
• IUPAC Name: methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc(C67CCC(CN6C(=O)[C@@H](NC(=O)OC)c6ccc(F)cc6)C7)[nH]5)cc4)cc3)[nH]1)C2)c1ccc(C)cc1
• InChI: InChI=1S/C51H51FN8O6/c1-30-4-6-37(7-5-30)42(57-48(63)65-2)44(61)59-28-31-20-22-50(59,24-31)46-53-26-40(55-46)35-12-8-33(9-13-35)34-10-14-36(15-11-34)41-27-54-47(56-41)51-23-21-32(25-51)29-60(51)45(62)43(58-49(64)66-3)38-16-18-39(52)19-17-38/h4-19,26-27,31-32,42-43H,20-25,28-29H2,1-3H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t31?,32?,42-,43-,50?,51?/m0/s1
• InChIKey: WMXRRYHUYYDBDJ-WFNYGRIPSA-N
• XLogP: 8.45
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate (CID 58566126) is methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc(C67CCC(CN6C(=O)[C@@H](NC(=O)OC)c6ccc(F)cc6)C7)[nH]5)cc4)cc3)[nH]1)C2)c1ccc(C)cc1.

What is the InChIKey of methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate?

The InChIKey is WMXRRYHUYYDBDJ-WFNYGRIPSA-N. The full InChI is InChI=1S/C51H51FN8O6/c1-30-4-6-37(7-5-30)42(57-48(63)65-2)44(61)59-28-31-20-22-50(59,24-31)46-53-26-40(55-46)35-12-8-33(9-13-35)34-10-14-36(15-11-34)41-27-54-47(56-41)51-23-21-32(25-51)29-60(51)45(62)43(58-49(64)66-3)38-16-18-39(52)19-17-38/h4-19,26-27,31-32,42-43H,20-25,28-29H2,1-3H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t31?,32?,42-,43-,50?,51?/m0/s1.

What are the key properties of methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate has a molecular weight of 891.02 g/mol, XLogP of 8.45, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[1-[5-[4-[4-[2-[2-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methylphenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58566126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).