3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

C22H25Cl2N3O4 — CID 70072527

IUPAC3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)occ2c1
InChIInChI=1S/C22H23N3O4.2ClH/c23-21(24)14-3-6-18-15(9-14)12-28-20(18)10-19(22(26)27)13-1-4-16(5-2-13)29-17-7-8-25-11-17;;/h1-6,9,12,17,19,25H,7-8,10-11H2,(H3,23,24)(H,26,27);2*1H/t17-,19?;;/m0../s1
InChIKeyBQFSSUUNYWETNF-DXGWAKCESA-N
MW466.37 g/mol
LogP3.71
Rot. Bonds7

About 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (PubChem CID 70072527) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
PubChem CID70072527
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Name3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)occ2c1
InChIInChI=1S/C22H23N3O4.2ClH/c23-21(24)14-3-6-18-15(9-14)12-28-20(18)10-19(22(26)27)13-1-4-16(5-2-13)29-17-7-8-25-11-17;;/h1-6,9,12,17,19,25H,7-8,10-11H2,(H3,23,24)(H,26,27);2*1H/t17-,19?;;/m0../s1
InChIKeyBQFSSUUNYWETNF-DXGWAKCESA-N
XLogP3.71
TPSA121.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.71
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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Related Compounds

3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 70072528
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074702
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57007860
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57213857
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70075776
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072969
ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074126
ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374
(2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 139911493
ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074668
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 67593880

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (CID 70072527) is 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2c(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)occ2c1.
What is the InChIKey of 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The InChIKey is BQFSSUUNYWETNF-DXGWAKCESA-N. The full InChI is InChI=1S/C22H23N3O4.2ClH/c23-21(24)14-3-6-18-15(9-14)12-28-20(18)10-19(22(26)27)13-1-4-16(5-2-13)29-17-7-8-25-11-17;;/h1-6,9,12,17,19,25H,7-8,10-11H2,(H3,23,24)(H,26,27);2*1H/t17-,19?;;/m0../s1.
What are the key properties of 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride has a molecular weight of 466.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 70072527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).