(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen

C20H38N4O4 — CID 144755243

IUPAC(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen
SMILESC=C.CN1C(=O)C=CC1=O.CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.[H][H]
InChIInChI=1S/C13H27N3O2.C5H5NO2.C2H4.H2/c1-8(2)10(12(17)14-5)15-13(18)11(9(3)4)16(6)7;1-6-4(7)2-3-5(6)8;1-2;/h8-11H,1-7H3,(H,14,17)(H,15,18);2-3H,1H3;1-2H2;1H/t10-,11-;;;/m0.../s1
InChIKeyHANQXLDTWWRWTC-YNTUAPIPSA-N
MW398.55 g/mol
LogP1.05
Rot. Bonds6

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen (PubChem CID 144755243) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen
PubChem CID144755243
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen
SMILESC=C.CN1C(=O)C=CC1=O.CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.[H][H]
InChIInChI=1S/C13H27N3O2.C5H5NO2.C2H4.H2/c1-8(2)10(12(17)14-5)15-13(18)11(9(3)4)16(6)7;1-6-4(7)2-3-5(6)8;1-2;/h8-11H,1-7H3,(H,14,17)(H,15,18);2-3H,1H3;1-2H2;1H/t10-,11-;;;/m0.../s1
InChIKeyHANQXLDTWWRWTC-YNTUAPIPSA-N
XLogP1.05
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 46849843
Sclerotiotide B
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Jbir-15
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Sclerotiotide C
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Aspochracin
CID 92448043
Sclerotiotide D
CID 46849846
Sclerotiotide E
CID 46850005
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CID 162649428
(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide
CID 90734779
(2E,4E,6E)-N-[(3S,6S,9R)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide
CID 92448042
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CID 21042087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen?
The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen (CID 144755243) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen?
The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen is C=C.CN1C(=O)C=CC1=O.CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.[H][H].
What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen?
The InChIKey is HANQXLDTWWRWTC-YNTUAPIPSA-N. The full InChI is InChI=1S/C13H27N3O2.C5H5NO2.C2H4.H2/c1-8(2)10(12(17)14-5)15-13(18)11(9(3)4)16(6)7;1-6-4(7)2-3-5(6)8;1-2;/h8-11H,1-7H3,(H,14,17)(H,15,18);2-3H,1H3;1-2H2;1H/t10-,11-;;;/m0.../s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen?
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen has a molecular weight of 398.55 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen is sourced from PubChem (CID 144755243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).