methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C47H59FN6O6 — CID 11388764

About methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11388764) has the molecular formula C47H59FN6O6 and a molecular weight of 823.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-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-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11388764
• Molecular Formula: C47H59FN6O6
• Molecular Weight: 823.02 g/mol
• Exact Mass: 822.45
• IUPAC Name: methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccc(F)cc2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C47H59FN6O6/c1-46(2,3)40(52-44(58)60-7)42(56)50-36(27-32-16-20-34(21-17-32)37-15-11-12-24-49-37)29-39(55)38(28-31-13-9-8-10-14-31)51-43(57)41(47(4,5)6)54-26-25-53(45(54)59)30-33-18-22-35(48)23-19-33/h8-24,36,38-41,55H,25-30H2,1-7H3,(H,50,56)(H,51,57)(H,52,58)/t36-,38-,39-,40+,41+/m0/s1
• InChIKey: ISSHBOVQPPVYPP-KMHPXQNHSA-N
• XLogP: 6.52
• TPSA: 153.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.02
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-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-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11388764) is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-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-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-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-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccc(F)cc2)C1=O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is ISSHBOVQPPVYPP-KMHPXQNHSA-N. The full InChI is InChI=1S/C47H59FN6O6/c1-46(2,3)40(52-44(58)60-7)42(56)50-36(27-32-16-20-34(21-17-32)37-15-11-12-24-49-37)29-39(55)38(28-31-13-9-8-10-14-31)51-43(57)41(47(4,5)6)54-26-25-53(45(54)59)30-33-18-22-35(48)23-19-33/h8-24,36,38-41,55H,25-30H2,1-7H3,(H,50,56)(H,51,57)(H,52,58)/t36-,38-,39-,40+,41+/m0/s1.

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

methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 823.02 g/mol, XLogP of 6.52, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11388764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).