4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane

C24H47N3O7S2 — CID 158416573

IUPAC4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane
SMILESCC.CC(C)(C)CSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC(C)(C)C
InChIInChI=1S/C22H41N3O7S2.C2H6/c1-21(2,3)13-18(27)23-9-11-34(31,32)12-10-24-20(30)16(14-33-15-22(4,5)6)25-17(26)7-8-19(28)29;1-2/h16H,7-15H2,1-6H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29);1-2H3/t16-;/m0./s1
InChIKeyGZYWJEFPHVDFMA-NTISSMGPSA-N
MW553.79 g/mol
LogP2.22
Rot. Bonds15

About 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane

4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane (PubChem CID 158416573) has the molecular formula C24H47N3O7S2 and a molecular weight of 553.79 g/mol. Its IUPAC name is 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane.

Molecular Properties

Compound Name4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane
PubChem CID158416573
Molecular FormulaC24H47N3O7S2
Molecular Weight553.79 g/mol
Exact Mass553.29
IUPAC Name4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane
SMILESCC.CC(C)(C)CSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC(C)(C)C
InChIInChI=1S/C22H41N3O7S2.C2H6/c1-21(2,3)13-18(27)23-9-11-34(31,32)12-10-24-20(30)16(14-33-15-22(4,5)6)25-17(26)7-8-19(28)29;1-2/h16H,7-15H2,1-6H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29);1-2H3/t16-;/m0./s1
InChIKeyGZYWJEFPHVDFMA-NTISSMGPSA-N
XLogP2.22
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.79
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane with MolForge

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Related Compounds

4-[[1-[Cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927231
4-[[1-(2-Cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927232
4-[[1-(1-Cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927235
4-[[1-[Cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927457
4-[[1-(Cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927463
4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 130469192
4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134167225
4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134174564
4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 135139798
4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 140836082
4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid
CID 145216358
4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 146263932

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane?
The IUPAC name of 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane (CID 158416573) is 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane.
What is the SMILES notation for 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane?
The canonical SMILES for 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane is CC.CC(C)(C)CSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC(C)(C)C.
What is the InChIKey of 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane?
The InChIKey is GZYWJEFPHVDFMA-NTISSMGPSA-N. The full InChI is InChI=1S/C22H41N3O7S2.C2H6/c1-21(2,3)13-18(27)23-9-11-34(31,32)12-10-24-20(30)16(14-33-15-22(4,5)6)25-17(26)7-8-19(28)29;1-2/h16H,7-15H2,1-6H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29);1-2H3/t16-;/m0./s1.
What are the key properties of 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane?
4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane has a molecular weight of 553.79 g/mol, XLogP of 2.22, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane is sourced from PubChem (CID 158416573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).