methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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

C48H54N8O4 — CID 129108008

About methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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 129108008) has the molecular formula C48H54N8O4 and a molecular weight of 807.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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: 129108008
• Molecular Formula: C48H54N8O4
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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=CC6C)[nH]5)ccc4c3)ccc1-2)C(C)C
• InChI: InChI=1S/C48H54N8O4/c1-27(2)42(54-48(59)60-4)47(58)56-22-8-12-40(56)45-51-37-20-18-33-24-32(17-19-36(33)43(37)53-45)29-13-14-31-25-34(16-15-30(31)23-29)38-26-50-44(52-38)39-11-7-21-55(39)46(57)41(49)35-10-6-5-9-28(35)3/h5-6,9-10,13-17,19,23-28,35,39-42H,7-8,11-12,18,20-22,49H2,1-4H3,(H,50,52)(H,51,53)(H,54,59)/t28?,35?,39-,40-,41+,42-/m0/s1
• InChIKey: ONJNRNBMGZJAOX-JQWDOPMESA-N
• XLogP: 7.80
• TPSA: 162.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	7.80
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-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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 129108008) is methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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=CC6C)[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-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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 ONJNRNBMGZJAOX-JQWDOPMESA-N. The full InChI is InChI=1S/C48H54N8O4/c1-27(2)42(54-48(59)60-4)47(58)56-22-8-12-40(56)45-51-37-20-18-33-24-32(17-19-36(33)43(37)53-45)29-13-14-31-25-34(16-15-30(31)23-29)38-26-50-44(52-38)39-11-7-21-55(39)46(57)41(49)35-10-6-5-9-28(35)3/h5-6,9-10,13-17,19,23-28,35,39-42H,7-8,11-12,18,20-22,49H2,1-4H3,(H,50,52)(H,51,53)(H,54,59)/t28?,35?,39-,40-,41+,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-amino-2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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 807.01 g/mol, XLogP of 7.80, 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-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]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 129108008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).