methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate

C40H44F3N3O6S2 — CID 162075081

About methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate

methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate (PubChem CID 162075081) has the molecular formula C40H44F3N3O6S2 and a molecular weight of 783.94 g/mol. Its IUPAC name is methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
• PubChem CID: 162075081
• Molecular Formula: C40H44F3N3O6S2
• Molecular Weight: 783.94 g/mol
• Exact Mass: 783.26
• IUPAC Name: methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc3cc[nH]c3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H44F3N3O6S2/c1-39(2,3)20-22-46(54(50,51)29-16-15-26-19-21-44-31(26)23-29)32(25-47)35-18-17-34(53-35)30(40(41,42)43)24-33(48)37(45-38(49)52-4)36(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-19,21,23,30,32,36-37,44,47H,20,22,24-25H2,1-4H3,(H,45,49)/t30-,32-,37-/m1/s1
• InChIKey: ZBPHKQFKRGVRFS-BCNYVHJESA-N
• XLogP: 8.55
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.94
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate (CID 162075081) is methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc3cc[nH]c3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?

The InChIKey is ZBPHKQFKRGVRFS-BCNYVHJESA-N. The full InChI is InChI=1S/C40H44F3N3O6S2/c1-39(2,3)20-22-46(54(50,51)29-16-15-26-19-21-44-31(26)23-29)32(25-47)35-18-17-34(53-35)30(40(41,42)43)24-33(48)37(45-38(49)52-4)36(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-19,21,23,30,32,36-37,44,47H,20,22,24-25H2,1-4H3,(H,45,49)/t30-,32-,37-/m1/s1.

What are the key properties of methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?

methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate has a molecular weight of 783.94 g/mol, XLogP of 8.55, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 162075081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).