methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H60N8O6 — CID 134570892

About methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134570892) has the molecular formula C44H60N8O6 and a molecular weight of 797.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134570892
• Molecular Formula: C44H60N8O6
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.46
• IUPAC Name: methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C)[C@H](C)N6C(=O)[C@@H](NC(O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)C[C@@H](C)[C@@H]1C)C(C)C
• InChI: InChI=1S/C44H60N8O6/c1-23(2)37(49-43(55)57-9)41(53)51-27(7)25(5)19-35(51)39-45-21-33(47-39)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-22-46-40(48-34)36-20-26(6)28(8)52(36)42(54)38(24(3)4)50-44(56)58-10/h11-18,21-28,35-38,43,49,55H,19-20H2,1-10H3,(H,45,47)(H,46,48)(H,50,56)/t25-,26-,27+,28+,35+,36+,37+,38+,43?/m1/s1
• InChIKey: QJAWKYXLDGWEAN-BLPRNIHSSA-N
• XLogP: 6.65
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	5
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-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134570892) is methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C)[C@H](C)N6C(=O)[C@@H](NC(O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)C[C@@H](C)[C@@H]1C)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QJAWKYXLDGWEAN-BLPRNIHSSA-N. The full InChI is InChI=1S/C44H60N8O6/c1-23(2)37(49-43(55)57-9)41(53)51-27(7)25(5)19-35(51)39-45-21-33(47-39)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-22-46-40(48-34)36-20-26(6)28(8)52(36)42(54)38(24(3)4)50-44(56)58-10/h11-18,21-28,35-38,43,49,55H,19-20H2,1-10H3,(H,45,47)(H,46,48)(H,50,56)/t25-,26-,27+,28+,35+,36+,37+,38+,43?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 797.01 g/mol, XLogP of 6.65, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,3R,5S)-5-[5-[4-[4-[2-[(2S,4R,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134570892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).