3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid

C23H25N3O4 — CID 18990961

IUPAC3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)C(c3ccc(CCC(=O)O)cc3)=C(OC)C2(C)C)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2)20(30-3)19(15-7-4-14(5-8-15)6-13-18(27)28)22(29)26(23)17-11-9-16(10-12-17)21(24)25/h4-5,7-12H,6,13H2,1-3H3,(H3,24,25)(H,27,28)
InChIKeyNFUSQMVHYXWUPA-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.17
Rot. Bonds7

About 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid

3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid (PubChem CID 18990961) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid
PubChem CID18990961
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)C(c3ccc(CCC(=O)O)cc3)=C(OC)C2(C)C)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2)20(30-3)19(15-7-4-14(5-8-15)6-13-18(27)28)22(29)26(23)17-11-9-16(10-12-17)21(24)25/h4-5,7-12H,6,13H2,1-3H3,(H3,24,25)(H,27,28)
InChIKeyNFUSQMVHYXWUPA-UHFFFAOYSA-N
XLogP3.17
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.17
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid (CID 18990961) is 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)C(c3ccc(CCC(=O)O)cc3)=C(OC)C2(C)C)cc1.
What is the InChIKey of 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid?
The InChIKey is NFUSQMVHYXWUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2)20(30-3)19(15-7-4-14(5-8-15)6-13-18(27)28)22(29)26(23)17-11-9-16(10-12-17)21(24)25/h4-5,7-12H,6,13H2,1-3H3,(H3,24,25)(H,27,28).
What are the key properties of 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid?
3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid has a molecular weight of 407.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 18990961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).