methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C47H59N7O7 — CID 90805598

About methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 90805598) has the molecular formula C47H59N7O7 and a molecular weight of 834.03 g/mol. Its IUPAC name is methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90805598
• Molecular Formula: C47H59N7O7
• Molecular Weight: 834.03 g/mol
• Exact Mass: 833.45
• IUPAC Name: methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)n1cc(O)n(Cc2cccc(C)n2)c1=O
• InChI: InChI=1S/C47H59N7O7/c1-8-30(2)41(54-29-40(56)53(46(54)60)28-35-18-14-15-31(3)49-35)43(57)51-38(26-32-16-10-9-11-17-32)39(55)27-36(50-44(58)42(47(4,5)6)52-45(59)61-7)25-33-20-22-34(23-21-33)37-19-12-13-24-48-37/h9-24,29-30,36,38-39,41-42,55-56H,8,25-28H2,1-7H3,(H,50,58)(H,51,57)(H,52,59)
• InChIKey: KSPXCKNVUZGYDT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 189.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.03
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 90805598) is methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)n1cc(O)n(Cc2cccc(C)n2)c1=O.

What is the InChIKey of methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KSPXCKNVUZGYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N7O7/c1-8-30(2)41(54-29-40(56)53(46(54)60)28-35-18-14-15-31(3)49-35)43(57)51-38(26-32-16-10-9-11-17-32)39(55)27-36(50-44(58)42(47(4,5)6)52-45(59)61-7)25-33-20-22-34(23-21-33)37-19-12-13-24-48-37/h9-24,29-30,36,38-39,41-42,55-56H,8,25-28H2,1-7H3,(H,50,58)(H,51,57)(H,52,59).

What are the key properties of methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 834.03 g/mol, XLogP of 5.73, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90805598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).