methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C41H48N8O6 — CID 146518418

About methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146518418) has the molecular formula C41H48N8O6 and a molecular weight of 748.88 g/mol. Its IUPAC name is methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146518418
• Molecular Formula: C41H48N8O6
• Molecular Weight: 748.88 g/mol
• Exact Mass: 748.37
• IUPAC Name: methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)CNC(=O)OC)nc54)c3)cc2)[nH]1)C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C41H48N8O6/c1-6-17-48(39(51)35(23(2)3)47-41(53)55-5)22-33-42-20-32(44-33)25-9-7-24(8-10-25)26-12-15-30-27(18-26)13-16-31-36(30)46-38(45-31)37-28-11-14-29(19-28)49(37)34(50)21-43-40(52)54-4/h7-10,12-13,15-16,18,20,23,28-29,35,37H,6,11,14,17,19,21-22H2,1-5H3,(H,42,44)(H,43,52)(H,45,46)(H,47,53)/t28-,29+,35?,37-/m0/s1
• InChIKey: SBLNDKDBTSJJSZ-ZGWUGQPBSA-N
• XLogP: 6.30
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.88
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146518418) is methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)CNC(=O)OC)nc54)c3)cc2)[nH]1)C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SBLNDKDBTSJJSZ-ZGWUGQPBSA-N. The full InChI is InChI=1S/C41H48N8O6/c1-6-17-48(39(51)35(23(2)3)47-41(53)55-5)22-33-42-20-32(44-33)25-9-7-24(8-10-25)26-12-15-30-27(18-26)13-16-31-36(30)46-38(45-31)37-28-11-14-29(19-28)49(37)34(50)21-43-40(52)54-4/h7-10,12-13,15-16,18,20,23,28-29,35,37H,6,11,14,17,19,21-22H2,1-5H3,(H,42,44)(H,43,52)(H,45,46)(H,47,53)/t28-,29+,35?,37-/m0/s1.

What are the key properties of methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 748.88 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146518418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).