methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-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

C46H60N6O6 — CID 86726188

About methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-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-[[benzyl(methyl)carbamoyl]amino]-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 86726188) has the molecular formula C46H60N6O6 and a molecular weight of 793.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-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-[[benzyl(methyl)carbamoyl]amino]-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: 86726188
• Molecular Formula: C46H60N6O6
• Molecular Weight: 793.02 g/mol
• Exact Mass: 792.46
• IUPAC Name: methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-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](NC(=O)N(C)Cc1ccccc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C46H60N6O6/c1-45(2,3)39(50-43(56)52(7)30-33-19-13-10-14-20-33)42(55)49-37(28-31-17-11-9-12-18-31)38(53)29-35(48-41(54)40(46(4,5)6)51-44(57)58-8)27-32-22-24-34(25-23-32)36-21-15-16-26-47-36/h9-26,35,37-40,53H,27-30H2,1-8H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)/t35-,37-,38-,39+,40+/m0/s1
• InChIKey: SGIJAMXRHQEWJP-BMYMHALSSA-N
• XLogP: 6.28
• TPSA: 161.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.02
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-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-[[benzyl(methyl)carbamoyl]amino]-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 86726188) is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-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-[[benzyl(methyl)carbamoyl]amino]-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-[[benzyl(methyl)carbamoyl]amino]-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](NC(=O)N(C)Cc1ccccc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-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 SGIJAMXRHQEWJP-BMYMHALSSA-N. The full InChI is InChI=1S/C46H60N6O6/c1-45(2,3)39(50-43(56)52(7)30-33-19-13-10-14-20-33)42(55)49-37(28-31-17-11-9-12-18-31)38(53)29-35(48-41(54)40(46(4,5)6)51-44(57)58-8)27-32-22-24-34(25-23-32)36-21-15-16-26-47-36/h9-26,35,37-40,53H,27-30H2,1-8H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)/t35-,37-,38-,39+,40+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-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-[[benzyl(methyl)carbamoyl]amino]-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 793.02 g/mol, XLogP of 6.28, 16 rotatable bonds, 5 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-[[benzyl(methyl)carbamoyl]amino]-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 86726188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).