2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid

C23H34N4O5S — CID 44667939

IUPAC2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)N1c2ccccc2NC(=O)C1C(C)C)C(=O)O
InChIInChI=1S/C23H34N4O5S/c1-13(2)12-17(20(28)25-16(22(30)31)10-11-33-5)26-23(32)27-18-9-7-6-8-15(18)24-21(29)19(27)14(3)4/h6-9,13-14,16-17,19H,10-12H2,1-5H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31)
InChIKeyRCJVJLUYNLFGOS-UHFFFAOYSA-N
MW478.62 g/mol
LogP2.92
Rot. Bonds10

About 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 44667939) has the molecular formula C23H34N4O5S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID44667939
Molecular FormulaC23H34N4O5S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)N1c2ccccc2NC(=O)C1C(C)C)C(=O)O
InChIInChI=1S/C23H34N4O5S/c1-13(2)12-17(20(28)25-16(22(30)31)10-11-33-5)26-23(32)27-18-9-7-6-8-15(18)24-21(29)19(27)14(3)4/h6-9,13-14,16-17,19H,10-12H2,1-5H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31)
InChIKeyRCJVJLUYNLFGOS-UHFFFAOYSA-N
XLogP2.92
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoic acid
CID 44667350
(2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid
CID 27506828
2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78446044
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 10577155
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250766
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73256694
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258746
(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 10720444
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 44667939) is 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CC(C)C)NC(=O)N1c2ccccc2NC(=O)C1C(C)C)C(=O)O.
What is the InChIKey of 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RCJVJLUYNLFGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5S/c1-13(2)12-17(20(28)25-16(22(30)31)10-11-33-5)26-23(32)27-18-9-7-6-8-15(18)24-21(29)19(27)14(3)4/h6-9,13-14,16-17,19H,10-12H2,1-5H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31).
What are the key properties of 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 478.62 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[(3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 44667939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).