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

C29H30Cl2N4O3S — CID 70073827

IUPAC2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(=N/[H])c5ccccc5)C4)cc3)cc2c1
InChIInChI=1S/C29H28N4O3S.2ClH/c30-27(31)20-8-11-26-21(14-20)15-24(37-26)16-25(29(34)35)18-6-9-22(10-7-18)36-23-12-13-33(17-23)28(32)19-4-2-1-3-5-19;;/h1-11,14-15,23,25,32H,12-13,16-17H2,(H3,30,31)(H,34,35);2*1H/b32-28+;;/t23-,25?;;/m0../s1
InChIKeyQXUIDJYYLHLYQF-BVZPLWQISA-N
MW585.56 g/mol
LogP5.92
Rot. Bonds8

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

2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride (PubChem CID 70073827) has the molecular formula C29H30Cl2N4O3S and a molecular weight of 585.56 g/mol. Its IUPAC name is 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride
PubChem CID70073827
Molecular FormulaC29H30Cl2N4O3S
Molecular Weight585.56 g/mol
Exact Mass584.14
IUPAC Name2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(=N/[H])c5ccccc5)C4)cc3)cc2c1
InChIInChI=1S/C29H28N4O3S.2ClH/c30-27(31)20-8-11-26-21(14-20)15-24(37-26)16-25(29(34)35)18-6-9-22(10-7-18)36-23-12-13-33(17-23)28(32)19-4-2-1-3-5-19;;/h1-11,14-15,23,25,32H,12-13,16-17H2,(H3,30,31)(H,34,35);2*1H/b32-28+;;/t23-,25?;;/m0../s1
InChIKeyQXUIDJYYLHLYQF-BVZPLWQISA-N
XLogP5.92
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.56
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride?
The IUPAC name of 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride (CID 70073827) is 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride?
The canonical SMILES for 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(=N/[H])c5ccccc5)C4)cc3)cc2c1.
What is the InChIKey of 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride?
The InChIKey is QXUIDJYYLHLYQF-BVZPLWQISA-N. The full InChI is InChI=1S/C29H28N4O3S.2ClH/c30-27(31)20-8-11-26-21(14-20)15-24(37-26)16-25(29(34)35)18-6-9-22(10-7-18)36-23-12-13-33(17-23)28(32)19-4-2-1-3-5-19;;/h1-11,14-15,23,25,32H,12-13,16-17H2,(H3,30,31)(H,34,35);2*1H/b32-28+;;/t23-,25?;;/m0../s1.
What are the key properties of 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride?
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride has a molecular weight of 585.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride is sourced from PubChem (CID 70073827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).