methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H51N9O4 — CID 123654063

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123654063) has the molecular formula C48H51N9O4 and a molecular weight of 818.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123654063
• Molecular Formula: C48H51N9O4
• Molecular Weight: 818.00 g/mol
• Exact Mass: 817.41
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: [C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](c7ccccc7)N(C)C)[nH]6)cc5)ccc4c3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C48H51N9O4/c1-29(2)42(54-48(60)61-6)46(58)57-28-37(49-3)25-41(57)45-51-27-39(53-45)36-21-20-34-23-33(18-19-35(34)24-36)30-14-16-31(17-15-30)38-26-50-44(52-38)40-13-10-22-56(40)47(59)43(55(4)5)32-11-8-7-9-12-32/h7-9,11-12,14-21,23-24,26-27,29,37,40-43H,10,13,22,25,28H2,1-2,4-6H3,(H,50,52)(H,51,53)(H,54,60)/t37-,40-,41-,42-,43+/m0/s1
• InChIKey: FPUSQAQVSAIWMN-SDMIDVAQSA-N
• XLogP: 8.20
• TPSA: 143.91 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	818.00
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123654063) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is [C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](c7ccccc7)N(C)C)[nH]6)cc5)ccc4c3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FPUSQAQVSAIWMN-SDMIDVAQSA-N. The full InChI is InChI=1S/C48H51N9O4/c1-29(2)42(54-48(60)61-6)46(58)57-28-37(49-3)25-41(57)45-51-27-39(53-45)36-21-20-34-23-33(18-19-35(34)24-36)30-14-16-31(17-15-30)38-26-50-44(52-38)40-13-10-22-56(40)47(59)43(55(4)5)32-11-8-7-9-12-32/h7-9,11-12,14-21,23-24,26-27,29,37,40-43H,10,13,22,25,28H2,1-2,4-6H3,(H,50,52)(H,51,53)(H,54,60)/t37-,40-,41-,42-,43+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 818.00 g/mol, XLogP of 8.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123654063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).