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

C46H58N6O6 — CID 101404837

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

methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 101404837) has the molecular formula C46H58N6O6 and a molecular weight of 791.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-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-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 101404837
• Molecular Formula: C46H58N6O6
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.44
• IUPAC Name: methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-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](NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C46H58N6O6/c1-45(2,3)39(50-43(56)58-7)41(54)48-35(28-31-21-23-33(24-22-31)36-20-14-15-25-47-36)29-37(53)38(34-18-12-9-13-19-34)49-42(55)40(46(4,5)6)52-27-26-51(44(52)57)30-32-16-10-8-11-17-32/h8-25,35,37-40,53H,26-30H2,1-7H3,(H,48,54)(H,49,55)(H,50,56)/t35-,37-,38-,39+,40+/m0/s1
• InChIKey: BMGHDOTVPPPRLD-BMYMHALSSA-N
• XLogP: 6.51
• TPSA: 153.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	6.51
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-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-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-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 101404837) is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-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-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-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-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-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](NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)c1ccccc1)C(C)(C)C.

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

The InChIKey is BMGHDOTVPPPRLD-BMYMHALSSA-N. The full InChI is InChI=1S/C46H58N6O6/c1-45(2,3)39(50-43(56)58-7)41(54)48-35(28-31-21-23-33(24-22-31)36-20-14-15-25-47-36)29-37(53)38(34-18-12-9-13-19-34)49-42(55)40(46(4,5)6)52-27-26-51(44(52)57)30-32-16-10-8-11-17-32/h8-25,35,37-40,53H,26-30H2,1-7H3,(H,48,54)(H,49,55)(H,50,56)/t35-,37-,38-,39+,40+/m0/s1.

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

methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 791.01 g/mol, XLogP of 6.51, 15 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-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 101404837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).