methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C42H54N8O10 — CID 75246707

About methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 75246707) has the molecular formula C42H54N8O10 and a molecular weight of 830.94 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 75246707
• Molecular Formula: C42H54N8O10
• Molecular Weight: 830.94 g/mol
• Exact Mass: 830.40
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COCCOc1c(-c2ccc(-c3cnc(C4CCCN4C(=O)C(C)NC(=O)OC)[nH]3)cc2)ccc(-c2cnc(C3CCCN3C(=O)C(C)NC(=O)OC)[nH]2)c1OCCOC
• InChI: InChI=1S/C42H54N8O10/c1-25(45-41(53)57-5)39(51)49-17-7-9-33(49)37-43-23-31(47-37)28-13-11-27(12-14-28)29-15-16-30(36(60-22-20-56-4)35(29)59-21-19-55-3)32-24-44-38(48-32)34-10-8-18-50(34)40(52)26(2)46-42(54)58-6/h11-16,23-26,33-34H,7-10,17-22H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)
• InChIKey: VWVYIFWTAIVJMC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	5.00
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-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 75246707) is methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COCCOc1c(-c2ccc(-c3cnc(C4CCCN4C(=O)C(C)NC(=O)OC)[nH]3)cc2)ccc(-c2cnc(C3CCCN3C(=O)C(C)NC(=O)OC)[nH]2)c1OCCOC.

What is the InChIKey of methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is VWVYIFWTAIVJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N8O10/c1-25(45-41(53)57-5)39(51)49-17-7-9-33(49)37-43-23-31(47-37)28-13-11-27(12-14-28)29-15-16-30(36(60-22-20-56-4)35(29)59-21-19-55-3)32-24-44-38(48-32)34-10-8-18-50(34)40(52)26(2)46-42(54)58-6/h11-16,23-26,33-34H,7-10,17-22H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54).

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

methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 830.94 g/mol, XLogP of 5.00, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 75246707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).