3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid

C20H18N4O4S — CID 92849317

IUPAC3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
SMILES[H]/N=C(\N=N\[C@H](C)c1ccccc1)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C20H18N4O4S/c1-12(13-6-3-2-4-7-13)22-23-20(21)29-16-11-17(25)24(18(16)26)15-9-5-8-14(10-15)19(27)28/h2-10,12,16,21H,11H2,1H3,(H,27,28)/b21-20+,23-22+/t12-,16-/m1/s1
InChIKeyZAZHRZLVVYXGCW-ZIGGWZTJSA-N
MW410.46 g/mol
LogP3.90
Rot. Bonds5

About 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid

3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid (PubChem CID 92849317) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
PubChem CID92849317
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
SMILES[H]/N=C(\N=N\[C@H](C)c1ccccc1)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C20H18N4O4S/c1-12(13-6-3-2-4-7-13)22-23-20(21)29-16-11-17(25)24(18(16)26)15-9-5-8-14(10-15)19(27)28/h2-10,12,16,21H,11H2,1H3,(H,27,28)/b21-20+,23-22+/t12-,16-/m1/s1
InChIKeyZAZHRZLVVYXGCW-ZIGGWZTJSA-N
XLogP3.90
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate
CID 6338777
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-[3-[N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3825880
3-[3-[N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172980689
3-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827280
3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 7098922
3-[3-[(E)-N'-[(E)-furan-2-ylmethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 25250905
3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7098928
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 2732736
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid (CID 92849317) is 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid is [H]/N=C(\N=N\[C@H](C)c1ccccc1)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid?
The InChIKey is ZAZHRZLVVYXGCW-ZIGGWZTJSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-12(13-6-3-2-4-7-13)22-23-20(21)29-16-11-17(25)24(18(16)26)15-9-5-8-14(10-15)19(27)28/h2-10,12,16,21H,11H2,1H3,(H,27,28)/b21-20+,23-22+/t12-,16-/m1/s1.
What are the key properties of 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid?
3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid has a molecular weight of 410.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 92849317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).