[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate

C43H51N9O5 — CID 67461361

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate (PubChem CID 67461361) has the molecular formula C43H51N9O5 and a molecular weight of 773.94 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate
• PubChem CID: 67461361
• Molecular Formula: C43H51N9O5
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.40
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate
• SMILES: COCN[C@@H](Cc1ccccn1)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C43H51N9O5/c1-27(2)43(3,57-42(44)55)41(54)52-22-8-11-37(52)39-47-25-35(50-39)31-18-14-29(15-19-31)28-12-16-30(17-13-28)34-24-46-38(49-34)36-10-7-21-51(36)40(53)33(48-26-56-4)23-32-9-5-6-20-45-32/h5-6,9,12-20,24-25,27,33,36-37,48H,7-8,10-11,21-23,26H2,1-4H3,(H2,44,55)(H,46,49)(H,47,50)/t33-,36?,37-,43-/m0/s1
• InChIKey: CZRZNFTYEWPPNF-HFZAJYKNSA-N
• XLogP: 6.17
• TPSA: 184.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate (CID 67461361) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate is COCN[C@@H](Cc1ccccn1)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate?

The InChIKey is CZRZNFTYEWPPNF-HFZAJYKNSA-N. The full InChI is InChI=1S/C43H51N9O5/c1-27(2)43(3,57-42(44)55)41(54)52-22-8-11-37(52)39-47-25-35(50-39)31-18-14-29(15-19-31)28-12-16-30(17-13-28)34-24-46-38(49-34)36-10-7-21-51(36)40(53)33(48-26-56-4)23-32-9-5-6-20-45-32/h5-6,9,12-20,24-25,27,33,36-37,48H,7-8,10-11,21-23,26H2,1-4H3,(H2,44,55)(H,46,49)(H,47,50)/t33-,36?,37-,43-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate?

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate has a molecular weight of 773.94 g/mol, XLogP of 6.17, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxymethylamino)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 67461361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).