ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate

C20H34N4O5 — CID 175919678

IUPACethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](CC(C)C)n1cc(CCN(C)C)n(C)c(=O)c1=O
InChIInChI=1S/C20H34N4O5/c1-7-29-17(25)8-10-21-18(26)16(12-14(2)3)24-13-15(9-11-22(4)5)23(6)19(27)20(24)28/h13-14,16H,7-12H2,1-6H3,(H,21,26)/t16-/m0/s1
InChIKeyDHOSLZSFWYRZHR-INIZCTEOSA-N
MW410.52 g/mol
LogP0.31
Rot. Bonds11

About ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate

ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate (PubChem CID 175919678) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate
PubChem CID175919678
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Nameethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](CC(C)C)n1cc(CCN(C)C)n(C)c(=O)c1=O
InChIInChI=1S/C20H34N4O5/c1-7-29-17(25)8-10-21-18(26)16(12-14(2)3)24-13-15(9-11-22(4)5)23(6)19(27)20(24)28/h13-14,16H,7-12H2,1-6H3,(H,21,26)/t16-/m0/s1
InChIKeyDHOSLZSFWYRZHR-INIZCTEOSA-N
XLogP0.31
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate (CID 175919678) is ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@H](CC(C)C)n1cc(CCN(C)C)n(C)c(=O)c1=O.
What is the InChIKey of ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate?
The InChIKey is DHOSLZSFWYRZHR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-7-29-17(25)8-10-21-18(26)16(12-14(2)3)24-13-15(9-11-22(4)5)23(6)19(27)20(24)28/h13-14,16H,7-12H2,1-6H3,(H,21,26)/t16-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate?
ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 410.52 g/mol, XLogP of 0.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 175919678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).