(2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane

C114H156N12O15 — CID 158292947

About (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane

(2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane (PubChem CID 158292947) has the molecular formula C114H156N12O15 and a molecular weight of 1973.81 g/mol. Its IUPAC name is (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane.

Molecular Properties

• Compound Name: (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane
• PubChem CID: 158292947
• Molecular Formula: C114H156N12O15
• Molecular Weight: 1973.81 g/mol
• Exact Mass: 1972.43
• IUPAC Name: (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane
• SMILES: C.C.C.[2H]C([2H])(Oc1c(C)cccc1C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O.[2H]c1c([2H])c([2H])c(C([2H])([2H])[C@]([2H])(NC(=O)COc2c(C([2H])([2H])[2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2C(=O)NC([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C([2H])([2H])[C@]([2H])(NC(=O)COc2c(C)cccc2C)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2C(=O)NC([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/3C37H48N4O5.3CH4/c3*1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4;;;/h3*5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43);3*1H4/t3*30-,31-,32-,34-;;;/m000.../s1/i3D3,4D3,6D,9D,10D,11D,12D2,13D,14D,17D,18D,19D2,20D2,22D2,31D;6D,9D,10D,12D2,17D,18D,19D2,20D2,22D2,31D;24D2
• InChIKey: GLOPSVFQVIMOLU-MHNGUGHXSA-N
• XLogP: 14.89
• TPSA: 360.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 47
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1973.81
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane?

The IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane (CID 158292947) is (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane.

What is the SMILES notation for (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane?

The canonical SMILES for (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane is C.C.C.[2H]C([2H])(Oc1c(C)cccc1C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O.[2H]c1c([2H])c([2H])c(C([2H])([2H])[C@]([2H])(NC(=O)COc2c(C([2H])([2H])[2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2C(=O)NC([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C([2H])([2H])[C@]([2H])(NC(=O)COc2c(C)cccc2C)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2C(=O)NC([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].

What is the InChIKey of (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane?

The InChIKey is GLOPSVFQVIMOLU-MHNGUGHXSA-N. The full InChI is InChI=1S/3C37H48N4O5.3CH4/c3*1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4;;;/h3*5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43);3*1H4/t3*30-,31-,32-,34-;;;/m000.../s1/i3D3,4D3,6D,9D,10D,11D,12D2,13D,14D,17D,18D,19D2,20D2,22D2,31D;6D,9D,10D,12D2,17D,18D,19D2,20D2,22D2,31D;24D2;;;.

What are the key properties of (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane?

(2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane has a molecular weight of 1973.81 g/mol, XLogP of 14.89, 47 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,4S,5S)-5-[[2,2-dideuterio-2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylhexan-2-yl]butanamide;(2S)-2-(4,4,5,5,6,6-hexadeuterio-2-oxo-1,3-diazinan-1-yl)-3-methyl-N-[(2S,4S,5S)-5,6,6-trideuterio-4-hydroxy-6-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]butanamide;methane is sourced from PubChem (CID 158292947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).