3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid

C27H30N4O3 — CID 139614556

IUPAC3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C(=O)O)c3ccc(O[C@@H]4CCCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C27H30N4O3/c1-17(28)31-12-2-3-24(16-31)34-23-10-8-20(9-11-23)25(27(32)33)14-18-4-5-19-6-7-21(26(29)30)15-22(19)13-18/h4-11,13,15,24-25,28H,2-3,12,14,16H2,1H3,(H3,29,30)(H,32,33)/b28-17+/t24-,25?/m1/s1
InChIKeyHESPGYURENPLDI-BXGZEWCNSA-N
MW458.56 g/mol
LogP4.38
Rot. Bonds7

About 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid

3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 139614556) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
PubChem CID139614556
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C(=O)O)c3ccc(O[C@@H]4CCCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C27H30N4O3/c1-17(28)31-12-2-3-24(16-31)34-23-10-8-20(9-11-23)25(27(32)33)14-18-4-5-19-6-7-21(26(29)30)15-22(19)13-18/h4-11,13,15,24-25,28H,2-3,12,14,16H2,1H3,(H3,29,30)(H,32,33)/b28-17+/t24-,25?/m1/s1
InChIKeyHESPGYURENPLDI-BXGZEWCNSA-N
XLogP4.38
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.38
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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Related Compounds

(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139911439
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139614510
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614548
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074244
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614565
ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride
CID 139911413

Frequently Asked Questions

What is the IUPAC name of 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid (CID 139614556) is 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc2ccc(CC(C(=O)O)c3ccc(O[C@@H]4CCCN(/C(C)=N/[H])C4)cc3)cc2c1.
What is the InChIKey of 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid?
The InChIKey is HESPGYURENPLDI-BXGZEWCNSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-17(28)31-12-2-3-24(16-31)34-23-10-8-20(9-11-23)25(27(32)33)14-18-4-5-19-6-7-21(26(29)30)15-22(19)13-18/h4-11,13,15,24-25,28H,2-3,12,14,16H2,1H3,(H3,29,30)(H,32,33)/b28-17+/t24-,25?/m1/s1.
What are the key properties of 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid?
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 139614556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).