methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H57N9O6 — CID 123608691

About methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123608691) has the molecular formula C44H57N9O6 and a molecular weight of 808.00 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123608691
• Molecular Formula: C44H57N9O6
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.44
• IUPAC Name: methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5(C)CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)c4[nH]cc(C)c34)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H57N9O6/c1-24(2)35(50-42(56)58-7)39(54)52-19-9-11-33(52)38-46-22-31(48-38)28-14-12-27(13-15-28)29-16-17-30(37-34(29)26(5)21-45-37)32-23-47-41(49-32)44(6)18-10-20-53(44)40(55)36(25(3)4)51-43(57)59-8/h12-17,21-25,33,35-36,43,45,51,57H,9-11,18-20H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)
• InChIKey: YREVGAWBZQMFEJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 193.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	6
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 methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123608691) is methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5(C)CCCN5C(=O)C(NC(O)OC)C(C)C)[nH]4)c4[nH]cc(C)c34)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YREVGAWBZQMFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N9O6/c1-24(2)35(50-42(56)58-7)39(54)52-19-9-11-33(52)38-46-22-31(48-38)28-14-12-27(13-15-28)29-16-17-30(37-34(29)26(5)21-45-37)32-23-47-41(49-32)44(6)18-10-20-53(44)40(55)36(25(3)4)51-43(57)59-8/h12-17,21-25,33,35-36,43,45,51,57H,9-11,18-20H2,1-8H3,(H,46,48)(H,47,49)(H,50,56).

What are the key properties of methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 808.00 g/mol, XLogP of 6.34, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[7-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-3-methyl-1H-indol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123608691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).