[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate

C26H28N4O3 — CID 67593451

IUPAC[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
SMILES[H]/N=C(\N)c1ccc2ccc(CCC(=O)Oc3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C26H28N4O3/c1-17(27)30-13-12-24(16-30)32-22-7-9-23(10-8-22)33-25(31)11-3-18-2-4-19-5-6-20(26(28)29)15-21(19)14-18/h2,4-10,14-15,24,27H,3,11-13,16H2,1H3,(H3,28,29)/b27-17+/t24-/m0/s1
InChIKeyYPKOTTUTHYJLGR-VNSNFZHPSA-N
MW444.54 g/mol
LogP4.11
Rot. Bonds7

About [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate

[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate (PubChem CID 67593451) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
PubChem CID67593451
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
SMILES[H]/N=C(\N)c1ccc2ccc(CCC(=O)Oc3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C26H28N4O3/c1-17(27)30-13-12-24(16-30)32-22-7-9-23(10-8-22)33-25(31)11-3-18-2-4-19-5-6-20(26(28)29)15-21(19)14-18/h2,4-10,14-15,24,27H,3,11-13,16H2,1H3,(H3,28,29)/b27-17+/t24-/m0/s1
InChIKeyYPKOTTUTHYJLGR-VNSNFZHPSA-N
XLogP4.11
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 45263195
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139911439
7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
CID 15392310
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139614510
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate?
The IUPAC name of [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate (CID 67593451) is [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate.
What is the SMILES notation for [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate?
The canonical SMILES for [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate is [H]/N=C(\N)c1ccc2ccc(CCC(=O)Oc3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)cc2c1.
What is the InChIKey of [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate?
The InChIKey is YPKOTTUTHYJLGR-VNSNFZHPSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17(27)30-13-12-24(16-30)32-22-7-9-23(10-8-22)33-25(31)11-3-18-2-4-19-5-6-20(26(28)29)15-21(19)14-18/h2,4-10,14-15,24,27H,3,11-13,16H2,1H3,(H3,28,29)/b27-17+/t24-/m0/s1.
What are the key properties of [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate?
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate has a molecular weight of 444.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate is sourced from PubChem (CID 67593451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).