(2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid

C19H24N4O5 — CID 7097638

IUPAC(2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H24N4O5/c1-11(2)16(17(25)22-9-5-8-14(22)18(26)27)21-19(28)23-10-15(24)20-12-6-3-4-7-13(12)23/h3-4,6-7,11,14,16H,5,8-10H2,1-2H3,(H,20,24)(H,21,28)(H,26,27)/t14-,16-/m0/s1
InChIKeyKXLLMZMKIMFEFF-HOCLYGCPSA-N
MW388.42 g/mol
LogP1.25
Rot. Bonds4

About (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 7097638) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID7097638
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H24N4O5/c1-11(2)16(17(25)22-9-5-8-14(22)18(26)27)21-19(28)23-10-15(24)20-12-6-3-4-7-13(12)23/h3-4,6-7,11,14,16H,5,8-10H2,1-2H3,(H,20,24)(H,21,28)(H,26,27)/t14-,16-/m0/s1
InChIKeyKXLLMZMKIMFEFF-HOCLYGCPSA-N
XLogP1.25
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(S)-2-(2-(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)acetamido)-3-phenylpropanoic acid
CID 7097537
(R)-2-((2S,3S)-2-(3-hydroxy-1,2-dihydroquinoxaline-1-carboxamido)-3-methylpentanamido)-3-phenylpropanoic acid
CID 16406407
(2S)-2-[[(2S)-4-methyl-2-[(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)carbonylamino]pentanoyl]amino]-2-phenyl-ethanoic acid
CID 16406542
N-{[(2S)-3-oxo-2-(propan-2-yl)-3,4-dihydroquinoxalin-1(2H)-yl]carbonyl}-L-valyl-L-phenylalanine
CID 16406584
N-{[(2S)-3-oxo-2-(propan-2-yl)-3,4-dihydroquinoxalin-1(2H)-yl]carbonyl}-L-phenylalanyl-D-phenylalanine
CID 16406588
(S)-2-((S)-2-((S)-2-isopropyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)-3-phenylpropanamido)-3-phenylpropanoic acid
CID 16406652
(R)-1-((S)-2-((S)-2-isopropyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)-4-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 16406685
1-((S)-2-((S)-2-isopropyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)-3-methylbutanoyl)piperidine-4-carboxylic acid
CID 16406895
(R)-2-((S)-2-((S)-2-isopropyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)-3-methylbutanamido)-2-phenylacetic acid
CID 16406958
(S)-2-((S)-3-methyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)butanamido)-2-phenylacetic acid
CID 17579945
N-(4-Anilino-1-carboxy-4-oxobutyl)-L-alanyl-L-proline
CID 20834249
N-[(3-hydroxyquinoxalin-1(2H)-yl)carbonyl]-L-valyl-D-proline
CID 7097396

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 7097638) is (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KXLLMZMKIMFEFF-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-11(2)16(17(25)22-9-5-8-14(22)18(26)27)21-19(28)23-10-15(24)20-12-6-3-4-7-13(12)23/h3-4,6-7,11,14,16H,5,8-10H2,1-2H3,(H,20,24)(H,21,28)(H,26,27)/t14-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7097638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).