methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C52H57N9O6 — CID 129108194

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 129108194) has the molecular formula C52H57N9O6 and a molecular weight of 904.08 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 129108194
• Molecular Formula: C52H57N9O6
• Molecular Weight: 904.08 g/mol
• Exact Mass: 903.44
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(C6=CNC([C@@H]7CCCN7C(=O)[C@H](NC(=O)N7CCOCC7)c7ccccc7)N6)ccc5c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C52H57N9O6/c1-31(2)44(58-52(65)66-3)49(62)61-22-8-12-43(61)48-54-40-20-18-37-28-36(17-19-39(37)46(40)56-48)33-13-14-35-29-38(16-15-34(35)27-33)41-30-53-47(55-41)42-11-7-21-60(42)50(63)45(32-9-5-4-6-10-32)57-51(64)59-23-25-67-26-24-59/h4-6,9-10,13-20,27-31,42-45,47,53,55H,7-8,11-12,21-26H2,1-3H3,(H,54,56)(H,57,64)(H,58,65)/t42-,43-,44-,45+,47?/m0/s1
• InChIKey: WDOIPGFGJXSIGH-KYLVXOPVSA-N
• XLogP: 7.17
• TPSA: 173.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.08
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 129108194) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(C6=CNC([C@@H]7CCCN7C(=O)[C@H](NC(=O)N7CCOCC7)c7ccccc7)N6)ccc5c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is WDOIPGFGJXSIGH-KYLVXOPVSA-N. The full InChI is InChI=1S/C52H57N9O6/c1-31(2)44(58-52(65)66-3)49(62)61-22-8-12-43(61)48-54-40-20-18-37-28-36(17-19-39(37)46(40)56-48)33-13-14-35-29-38(16-15-34(35)27-33)41-30-53-47(55-41)42-11-7-21-60(42)50(63)45(32-9-5-4-6-10-32)57-51(64)59-23-25-67-26-24-59/h4-6,9-10,13-20,27-31,42-45,47,53,55H,7-8,11-12,21-26H2,1-3H3,(H,54,56)(H,57,64)(H,58,65)/t42-,43-,44-,45+,47?/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 904.08 g/mol, XLogP of 7.17, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129108194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).