methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

C49H52N8O6 — CID 146518593

About methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146518593) has the molecular formula C49H52N8O6 and a molecular weight of 849.01 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 146518593
• Molecular Formula: C49H52N8O6
• Molecular Weight: 849.01 g/mol
• Exact Mass: 848.40
• IUPAC Name: methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7[C@@H](C)[C@H]7N6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C49H52N8O6/c1-25(2)39(54-48(60)62-4)46(58)56-33-18-15-32(22-33)43(56)45-50-24-37(52-45)28-13-11-27(12-14-28)30-16-19-34-31(21-30)17-20-36-41(34)53-44(51-36)38-23-35-26(3)42(35)57(38)47(59)40(55-49(61)63-5)29-9-7-6-8-10-29/h6-14,16-17,19-21,24-26,32-33,35,38-40,42-43H,15,18,22-23H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t26-,32+,33-,35+,38+,39+,40-,42-,43+/m1/s1
• InChIKey: WRSXOAKCOPSPFH-YKTMMHBWSA-N
• XLogP: 8.21
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.01
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 146518593) is methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7[C@@H](C)[C@H]7N6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WRSXOAKCOPSPFH-YKTMMHBWSA-N. The full InChI is InChI=1S/C49H52N8O6/c1-25(2)39(54-48(60)62-4)46(58)56-33-18-15-32(22-33)43(56)45-50-24-37(52-45)28-13-11-27(12-14-28)30-16-19-34-31(21-30)17-20-36-41(34)53-44(51-36)38-23-35-26(3)42(35)57(38)47(59)40(55-49(61)63-5)29-9-7-6-8-10-29/h6-14,16-17,19-21,24-26,32-33,35,38-40,42-43H,15,18,22-23H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t26-,32+,33-,35+,38+,39+,40-,42-,43+/m1/s1.

What are the key properties of methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 849.01 g/mol, XLogP of 8.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(1R,3S,5S,6R)-3-[7-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146518593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).