methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H58N8O9 — CID 70854326

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70854326) has the molecular formula C43H58N8O9 and a molecular weight of 830.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70854326
• Molecular Formula: C43H58N8O9
• Molecular Weight: 830.98 g/mol
• Exact Mass: 830.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOc1c(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](N)COC)[nH]2)c1OCCOC
• InChI: InChI=1S/C43H58N8O9/c1-26(2)36(49-43(54)58-6)42(53)51-18-8-10-35(51)39-45-23-32(47-39)28-13-11-27(12-14-28)29-15-16-30(38(60-22-20-56-4)37(29)59-21-19-55-3)33-24-46-40(48-33)34-9-7-17-50(34)41(52)31(44)25-57-5/h11-16,23-24,26,31,34-36H,7-10,17-22,25,44H2,1-6H3,(H,45,47)(H,46,48)(H,49,54)/t31-,34-,35-,36-/m0/s1
• InChIKey: SHIHTFQJTALRPR-SNZVYYTPSA-N
• XLogP: 4.87
• TPSA: 208.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.98
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70854326) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOc1c(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](N)COC)[nH]2)c1OCCOC.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SHIHTFQJTALRPR-SNZVYYTPSA-N. The full InChI is InChI=1S/C43H58N8O9/c1-26(2)36(49-43(54)58-6)42(53)51-18-8-10-35(51)39-45-23-32(47-39)28-13-11-27(12-14-28)29-15-16-30(38(60-22-20-56-4)37(29)59-21-19-55-3)33-24-46-40(48-33)34-9-7-17-50(34)41(52)31(44)25-57-5/h11-16,23-24,26,31,34-36H,7-10,17-22,25,44H2,1-6H3,(H,45,47)(H,46,48)(H,49,54)/t31-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 830.98 g/mol, XLogP of 4.87, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-amino-3-methoxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70854326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).