methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate

C42H44N8O6 — CID 134422041

About methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate

methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate (PubChem CID 134422041) has the molecular formula C42H44N8O6 and a molecular weight of 756.86 g/mol. Its IUPAC name is methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
• PubChem CID: 134422041
• Molecular Formula: C42H44N8O6
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.34
• IUPAC Name: methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)CNC(=O)OC)[nH]c5c4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H44N8O6/c1-55-40(53)44-21-35(51)49-23-42(15-16-42)19-34(49)38-43-20-33(48-38)27-9-7-25(8-10-27)24-3-5-26(6-4-24)28-12-14-31-32(18-28)47-39(46-31)37-29-11-13-30(17-29)50(37)36(52)22-45-41(54)56-2/h3-10,12,14,18,20,29-30,34,37H,11,13,15-17,19,21-23H2,1-2H3,(H,43,48)(H,44,53)(H,45,54)(H,46,47)/t29-,30+,34?,37-/m0/s1
• InChIKey: IUTGBBXWVBPRFB-LCGRHPRWSA-N
• XLogP: 6.10
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate (CID 134422041) is methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)CNC(=O)OC)[nH]c5c4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?

The InChIKey is IUTGBBXWVBPRFB-LCGRHPRWSA-N. The full InChI is InChI=1S/C42H44N8O6/c1-55-40(53)44-21-35(51)49-23-42(15-16-42)19-34(49)38-43-20-33(48-38)27-9-7-25(8-10-27)24-3-5-26(6-4-24)28-12-14-31-32(18-28)47-39(46-31)37-29-11-13-30(17-29)50(37)36(52)22-45-41(54)56-2/h3-10,12,14,18,20,29-30,34,37H,11,13,15-17,19,21-23H2,1-2H3,(H,43,48)(H,44,53)(H,45,54)(H,46,47)/t29-,30+,34?,37-/m0/s1.

What are the key properties of methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?

methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate has a molecular weight of 756.86 g/mol, XLogP of 6.10, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).