methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C49H54N8O4 — CID 129108496

About methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 129108496) has the molecular formula C49H54N8O4 and a molecular weight of 819.02 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 129108496
• Molecular Formula: C49H54N8O4
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.43
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(c6ccccc6)N6CCCC6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C49H54N8O4/c1-31(2)43(54-49(60)61-3)47(58)56-25-9-13-41(56)45-50-29-39(52-45)33-17-15-32(16-18-33)35-19-20-37-28-38(22-21-36(37)27-35)40-30-51-46(53-40)42-14-10-26-57(42)48(59)44(55-23-7-8-24-55)34-11-5-4-6-12-34/h4-6,11-12,15-22,27-31,41-44H,7-10,13-14,23-26H2,1-3H3,(H,50,52)(H,51,53)(H,54,60)/t41?,42?,43-,44?/m0/s1
• InChIKey: PMJQUXZRQXSDCH-NQJJRLOVSA-N
• XLogP: 8.83
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 129108496) is methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(c6ccccc6)N6CCCC6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is PMJQUXZRQXSDCH-NQJJRLOVSA-N. The full InChI is InChI=1S/C49H54N8O4/c1-31(2)43(54-49(60)61-3)47(58)56-25-9-13-41(56)45-50-29-39(52-45)33-17-15-32(16-18-33)35-19-20-37-28-38(22-21-36(37)27-35)40-30-51-46(53-40)42-14-10-26-57(42)48(59)44(55-23-7-8-24-55)34-11-5-4-6-12-34/h4-6,11-12,15-22,27-31,41-44H,7-10,13-14,23-26H2,1-3H3,(H,50,52)(H,51,53)(H,54,60)/t41?,42?,43-,44?/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 819.02 g/mol, XLogP of 8.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-[6-[2-[1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 129108496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).