3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid

C16H21N5O4 — CID 67752703

IUPAC3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC(C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C16H21N5O4/c1-9(8-13(22)23)19-16(25)20-12-6-7-21(15(12)24)11-4-2-10(3-5-11)14(17)18/h2-5,9,12H,6-8H2,1H3,(H3,17,18)(H,22,23)(H2,19,20,25)
InChIKeyPOMWFKKYEJAZJR-UHFFFAOYSA-N
MW347.38 g/mol
LogP0.24
Rot. Bonds6

About 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid

3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid (PubChem CID 67752703) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
PubChem CID67752703
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC(C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C16H21N5O4/c1-9(8-13(22)23)19-16(25)20-12-6-7-21(15(12)24)11-4-2-10(3-5-11)14(17)18/h2-5,9,12H,6-8H2,1H3,(H3,17,18)(H,22,23)(H2,19,20,25)
InChIKeyPOMWFKKYEJAZJR-UHFFFAOYSA-N
XLogP0.24
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358189
5-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]pent-4-enoic acid
CID 70088290
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate
CID 70083534
ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate
CID 146365811
ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 146365806
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate
CID 163631873
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70084595
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate
CID 23215189

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid?
The IUPAC name of 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid (CID 67752703) is 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC(C)CC(=O)O)C2=O)cc1.
What is the InChIKey of 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid?
The InChIKey is POMWFKKYEJAZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-9(8-13(22)23)19-16(25)20-12-6-7-21(15(12)24)11-4-2-10(3-5-11)14(17)18/h2-5,9,12H,6-8H2,1H3,(H3,17,18)(H,22,23)(H2,19,20,25).
What are the key properties of 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid?
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid has a molecular weight of 347.38 g/mol, XLogP of 0.24, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 67752703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).