(2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide

C37H48N4O5 — CID 46212608

IUPAC(2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[C@@H](C[C@H](O)[C@@]([2H])(NC(=O)C([2H])([2H])Oc2c(C([2H])([2H])[2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])C([2H])([2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])NC(=O)[C@@]([2H])(N2CCCNC2=O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C37H48N4O5/c1-25(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/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,21D2,22D2,24D2,25D,31D,34D
InChIKeyKJHKTHWMRKYKJE-CKEJOGTESA-N
MW663.02 g/mol
LogP4.33
Rot. Bonds19

About (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide

(2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide (PubChem CID 46212608) has the molecular formula C37H48N4O5 and a molecular weight of 663.02 g/mol. Its IUPAC name is (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide.

Molecular Properties

Compound Name(2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide
PubChem CID46212608
Molecular FormulaC37H48N4O5
Molecular Weight663.02 g/mol
Exact Mass662.58
IUPAC Name(2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[C@@H](C[C@H](O)[C@@]([2H])(NC(=O)C([2H])([2H])Oc2c(C([2H])([2H])[2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])C([2H])([2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])NC(=O)[C@@]([2H])(N2CCCNC2=O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C37H48N4O5/c1-25(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/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,21D2,22D2,24D2,25D,31D,34D
InChIKeyKJHKTHWMRKYKJE-CKEJOGTESA-N
XLogP4.33
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.02
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide?
The IUPAC name of (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide (CID 46212608) is (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide.
What is the SMILES notation for (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide?
The canonical SMILES for (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide is [2H]c1c([2H])c([2H])c(C([2H])([2H])[C@@H](C[C@H](O)[C@@]([2H])(NC(=O)C([2H])([2H])Oc2c(C([2H])([2H])[2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])C([2H])([2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])NC(=O)[C@@]([2H])(N2CCCNC2=O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c1[2H].
What is the InChIKey of (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide?
The InChIKey is KJHKTHWMRKYKJE-CKEJOGTESA-N. The full InChI is InChI=1S/C37H48N4O5/c1-25(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/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,21D2,22D2,24D2,25D,31D,34D.
What are the key properties of (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide?
(2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide has a molecular weight of 663.02 g/mol, XLogP of 4.33, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,4,4,4-pentadeuterio-2-(2-oxo-1,3-diazinan-1-yl)-N-[(2S,4S,5S)-1,1,5,6,6-pentadeuterio-5-[[2,2-dideuterio-2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-bis(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]-3-(trideuteriomethyl)butanamide is sourced from PubChem (CID 46212608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).