propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

C18H25N5O4 — CID 19358189

IUPACpropan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCCC(=O)OC(C)C)C2=O)cc1
InChIInChI=1S/C18H25N5O4/c1-11(2)27-15(24)7-9-21-18(26)22-14-8-10-23(17(14)25)13-5-3-12(4-6-13)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H3,19,20)(H2,21,22,26)
InChIKeyOMRMDCPTELPONR-UHFFFAOYSA-N
MW375.43 g/mol
LogP0.72
Rot. Bonds7

About propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 19358189) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID19358189
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Namepropan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCCC(=O)OC(C)C)C2=O)cc1
InChIInChI=1S/C18H25N5O4/c1-11(2)27-15(24)7-9-21-18(26)22-14-8-10-23(17(14)25)13-5-3-12(4-6-13)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H3,19,20)(H2,21,22,26)
InChIKeyOMRMDCPTELPONR-UHFFFAOYSA-N
XLogP0.72
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 19358189) is propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCCC(=O)OC(C)C)C2=O)cc1.
What is the InChIKey of propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is OMRMDCPTELPONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-11(2)27-15(24)7-9-21-18(26)22-14-8-10-23(17(14)25)13-5-3-12(4-6-13)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H3,19,20)(H2,21,22,26).
What are the key properties of propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 375.43 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 19358189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).