2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid

C23H25IN4O5S — CID 58648587

IUPAC2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid
SMILESO=C(CC1C(=O)Nc2ccccc2N1S(=O)O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H25IN4O5S/c24-16-9-7-15(8-10-16)13-18(23(31)27-11-3-4-12-27)25-21(29)14-20-22(30)26-17-5-1-2-6-19(17)28(20)34(32)33/h1-2,5-10,18,20H,3-4,11-14H2,(H,25,29)(H,26,30)(H,32,33)/t18-,20?/m1/s1
InChIKeyVBSUJFNOILDVIS-QSVWIEALSA-N
MW596.45 g/mol
LogP2.30
Rot. Bonds7

About 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid

2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid (PubChem CID 58648587) has the molecular formula C23H25IN4O5S and a molecular weight of 596.45 g/mol. Its IUPAC name is 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid.

Molecular Properties

Compound Name2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid
PubChem CID58648587
Molecular FormulaC23H25IN4O5S
Molecular Weight596.45 g/mol
Exact Mass596.06
IUPAC Name2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid
SMILESO=C(CC1C(=O)Nc2ccccc2N1S(=O)O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H25IN4O5S/c24-16-9-7-15(8-10-16)13-18(23(31)27-11-3-4-12-27)25-21(29)14-20-22(30)26-17-5-1-2-6-19(17)28(20)34(32)33/h1-2,5-10,18,20H,3-4,11-14H2,(H,25,29)(H,26,30)(H,32,33)/t18-,20?/m1/s1
InChIKeyVBSUJFNOILDVIS-QSVWIEALSA-N
XLogP2.30
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 24885417
3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid
CID 21027828
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444
2-(cyclopropylmethylamino)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide;hydrochloride
CID 119762010
2-amino-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 119310977
2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide
CID 24887801
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]butanamide
CID 110347349
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-2-phenoxyacetamide
CID 110347375
2-(2-methoxyethylamino)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide;hydrochloride
CID 119762028
3-(2-aminophenyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)propanamide
CID 120610126

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid?
The IUPAC name of 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid (CID 58648587) is 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid.
What is the SMILES notation for 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid?
The canonical SMILES for 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid is O=C(CC1C(=O)Nc2ccccc2N1S(=O)O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCCC1.
What is the InChIKey of 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid?
The InChIKey is VBSUJFNOILDVIS-QSVWIEALSA-N. The full InChI is InChI=1S/C23H25IN4O5S/c24-16-9-7-15(8-10-16)13-18(23(31)27-11-3-4-12-27)25-21(29)14-20-22(30)26-17-5-1-2-6-19(17)28(20)34(32)33/h1-2,5-10,18,20H,3-4,11-14H2,(H,25,29)(H,26,30)(H,32,33)/t18-,20?/m1/s1.
What are the key properties of 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid?
2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid has a molecular weight of 596.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid is sourced from PubChem (CID 58648587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).