methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H52N8O4 — CID 155070519

About methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155070519) has the molecular formula C47H52N8O4 and a molecular weight of 792.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155070519
• Molecular Formula: C47H52N8O4
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](N)C6C=CC=CC6)[nH]5)ccc4c3)ccc1-2)C(C)C
• InChI: InChI=1S/C47H52N8O4/c1-27(2)41(53-47(58)59-3)46(57)55-22-8-12-39(55)44-50-36-20-18-33-24-32(17-19-35(33)42(36)52-44)29-13-14-31-25-34(16-15-30(31)23-29)37-26-49-43(51-37)38-11-7-21-54(38)45(56)40(48)28-9-5-4-6-10-28/h4-6,9,13-17,19,23-28,38-41H,7-8,10-12,18,20-22,48H2,1-3H3,(H,49,51)(H,50,52)(H,53,58)/t28?,38-,39-,40+,41-/m0/s1
• InChIKey: DZZMZLZBLZBZDD-OFBQHRMLSA-N
• XLogP: 7.55
• TPSA: 162.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155070519) is methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](N)C6C=CC=CC6)[nH]5)ccc4c3)ccc1-2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DZZMZLZBLZBZDD-OFBQHRMLSA-N. The full InChI is InChI=1S/C47H52N8O4/c1-27(2)41(53-47(58)59-3)46(57)55-22-8-12-39(55)44-50-36-20-18-33-24-32(17-19-35(33)42(36)52-44)29-13-14-31-25-34(16-15-30(31)23-29)37-26-49-43(51-37)38-11-7-21-54(38)45(56)40(48)28-9-5-4-6-10-28/h4-6,9,13-17,19,23-28,38-41H,7-8,10-12,18,20-22,48H2,1-3H3,(H,49,51)(H,50,52)(H,53,58)/t28?,38-,39-,40+,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 792.99 g/mol, XLogP of 7.55, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-cyclohexa-2,4-dien-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155070519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).