[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C36H48N4O7S — CID 67406217

About [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67406217) has the molecular formula C36H48N4O7S and a molecular weight of 680.87 g/mol. Its IUPAC name is [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67406217
• Molecular Formula: C36H48N4O7S
• Molecular Weight: 680.87 g/mol
• Exact Mass: 680.32
• IUPAC Name: [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: C[C@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C36H48N4O7S/c1-24(23-48(6,46)47)33(42)39-30(21-25-12-8-7-9-13-25)31(41)22-28(38-34(43)32(36(2,3)4)40(5)35(44)45)20-26-15-17-27(18-16-26)29-14-10-11-19-37-29/h7-19,24,28,30-32,41H,20-23H2,1-6H3,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,30+,31+,32-/m1/s1
• InChIKey: PFJVTEDJJQVCDO-LKOXPMCNSA-N
• XLogP: 3.96
• TPSA: 166.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.87
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67406217) is [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is C[C@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is PFJVTEDJJQVCDO-LKOXPMCNSA-N. The full InChI is InChI=1S/C36H48N4O7S/c1-24(23-48(6,46)47)33(42)39-30(21-25-12-8-7-9-13-25)31(41)22-28(38-34(43)32(36(2,3)4)40(5)35(44)45)20-26-15-17-27(18-16-26)29-14-10-11-19-37-29/h7-19,24,28,30-32,41H,20-23H2,1-6H3,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,30+,31+,32-/m1/s1.

What are the key properties of [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 680.87 g/mol, XLogP of 3.96, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67406217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).