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

C39H53N5O9S — CID 67406606

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

[(2R)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67406606) has the molecular formula C39H53N5O9S and a molecular weight of 767.95 g/mol. Its IUPAC name is [(2R)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67406606
• Molecular Formula: C39H53N5O9S
• Molecular Weight: 767.95 g/mol
• Exact Mass: 767.36
• IUPAC Name: [(2R)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)S(C)(=O)=O)C(C)(C)C
• InChI: InChI=1S/C39H53N5O9S/c1-38(2,3)32(43-36(48)53-7)34(46)42-30(23-26-17-19-27(20-18-26)29-16-12-13-21-40-29)31(45)24-28(22-25-14-10-9-11-15-25)41-35(47)33(44(6)37(49)50)39(4,5)54(8,51)52/h9-21,28,30-33,45H,22-24H2,1-8H3,(H,41,47)(H,42,46)(H,43,48)(H,49,50)/t28-,30-,31-,32+,33+/m0/s1
• InChIKey: RWLHKSVQOQYUQR-VYIXFUBHSA-N
• XLogP: 3.83
• TPSA: 204.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.95
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67406606) is [(2R)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-methylcarbamic acid.

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

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

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

The InChIKey is RWLHKSVQOQYUQR-VYIXFUBHSA-N. The full InChI is InChI=1S/C39H53N5O9S/c1-38(2,3)32(43-36(48)53-7)34(46)42-30(23-26-17-19-27(20-18-26)29-16-12-13-21-40-29)31(45)24-28(22-25-14-10-9-11-15-25)41-35(47)33(44(6)37(49)50)39(4,5)54(8,51)52/h9-21,28,30-33,45H,22-24H2,1-8H3,(H,41,47)(H,42,46)(H,43,48)(H,49,50)/t28-,30-,31-,32+,33+/m0/s1.

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

[(2R)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 767.95 g/mol, XLogP of 3.83, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67406606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).