3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid

C26H28N4O3 — CID 10366176

IUPAC3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)ccc2c1
InChIInChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-18(7-9-22)24(26(31)32)13-17-2-3-20-14-21(25(28)29)5-4-19(20)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/b27-16+/t23-,24?/m0/s1
InChIKeyFDKBUZKECUQYHR-UKVVOEFBSA-N
MW444.54 g/mol
LogP3.99
Rot. Bonds7

About 3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid

3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 10366176) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid
PubChem CID10366176
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)ccc2c1
InChIInChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-18(7-9-22)24(26(31)32)13-17-2-3-20-14-21(25(28)29)5-4-19(20)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/b27-16+/t23-,24?/m0/s1
InChIKeyFDKBUZKECUQYHR-UKVVOEFBSA-N
XLogP3.99
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.99
H-Bond Donors ≤ 54
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-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid (CID 10366176) is 3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)ccc2c1.
What is the InChIKey of 3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid?
The InChIKey is FDKBUZKECUQYHR-UKVVOEFBSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-18(7-9-22)24(26(31)32)13-17-2-3-20-14-21(25(28)29)5-4-19(20)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/b27-16+/t23-,24?/m0/s1.
What are the key properties of 3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid?
3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 444.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 10366176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).