3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid

C126H145N17O19 — CID 160696631

About 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid

3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid (PubChem CID 160696631) has the molecular formula C126H145N17O19 and a molecular weight of 2201.65 g/mol. Its IUPAC name is 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid
• PubChem CID: 160696631
• Molecular Formula: C126H145N17O19
• Molecular Weight: 2201.65 g/mol
• Exact Mass: 2200.09
• IUPAC Name: 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid
• SMILES: O=C(O)CNC1CCc2cc(OCCCC3CCNCC3)ccc2C1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(/C=C/C(=O)CO)C3)cc1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CCC(=O)O)C3)cc1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(OCC(=O)CO)C3)cc1.[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CCC(CC(=O)O)C3)cc1.[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CCC(CC(=O)OCC)C3)cc1
• InChI: InChI=1S/C22H23N3O3.C22H25N3O3.C21H23N3O4.C21H23N3O3.C20H21N3O3.C20H30N2O3/c23-21(24)15-4-6-16(7-5-15)22(28)25-19-9-8-17-11-14(1-3-18(17)12-19)2-10-20(27)13-26;1-2-28-20(26)12-14-3-4-17-13-18(6-5-16(17)11-14)22(27)25-19-9-7-15(8-10-19)21(23)24;22-20(23)13-1-3-14(4-2-13)21(27)24-17-7-5-16-10-19(8-6-15(16)9-17)28-12-18(26)11-25;22-20(23)14-4-6-15(7-5-14)21(27)24-18-9-8-16-11-13(2-10-19(25)26)1-3-17(16)12-18;21-19(22)13-5-7-17(8-6-13)23-20(26)16-4-3-14-9-12(10-18(24)25)1-2-15(14)11-16;23-20(24)14-22-18-5-3-17-13-19(6-4-16(17)12-18)25-11-1-2-15-7-9-21-10-8-15/h2,4-10,12,14,26H,1,3,11,13H2,(H3,23,24)(H,25,28);5-10,13-14H,2-4,11-12H2,1H3,(H3,23,24)(H,25,27);1-5,7,9,19,25H,6,8,10-12H2,(H3,22,23)(H,24,27);4-9,12-13H,1-3,10-11H2,(H3,22,23)(H,24,27)(H,25,26);3-8,11-12H,1-2,9-10H2,(H3,21,22)(H,23,26)(H,24,25);4,6,13,15,18,21-22H,1-3,5,7-12,14H2,(H,23,24)/b10-2+
• InChIKey: RQBTXRFMRFCUDF-DYHVIJNDSA-N
• XLogP: 15.76
• TPSA: 650.17 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.65
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid?

The IUPAC name of 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid (CID 160696631) is 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid.

What is the SMILES notation for 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid?

The canonical SMILES for 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid is O=C(O)CNC1CCc2cc(OCCCC3CCNCC3)ccc2C1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(/C=C/C(=O)CO)C3)cc1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CCC(=O)O)C3)cc1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(OCC(=O)CO)C3)cc1.[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CCC(CC(=O)O)C3)cc1.[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CCC(CC(=O)OCC)C3)cc1.

What is the InChIKey of 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid?

The InChIKey is RQBTXRFMRFCUDF-DYHVIJNDSA-N. The full InChI is InChI=1S/C22H23N3O3.C22H25N3O3.C21H23N3O4.C21H23N3O3.C20H21N3O3.C20H30N2O3/c23-21(24)15-4-6-16(7-5-15)22(28)25-19-9-8-17-11-14(1-3-18(17)12-19)2-10-20(27)13-26;1-2-28-20(26)12-14-3-4-17-13-18(6-5-16(17)11-14)22(27)25-19-9-7-15(8-10-19)21(23)24;22-20(23)13-1-3-14(4-2-13)21(27)24-17-7-5-16-10-19(8-6-15(16)9-17)28-12-18(26)11-25;22-20(23)14-4-6-15(7-5-14)21(27)24-18-9-8-16-11-13(2-10-19(25)26)1-3-17(16)12-18;21-19(22)13-5-7-17(8-6-13)23-20(26)16-4-3-14-9-12(10-18(24)25)1-2-15(14)11-16;23-20(24)14-22-18-5-3-17-13-19(6-4-16(17)12-18)25-11-1-2-15-7-9-21-10-8-15/h2,4-10,12,14,26H,1,3,11,13H2,(H3,23,24)(H,25,28);5-10,13-14H,2-4,11-12H2,1H3,(H3,23,24)(H,25,27);1-5,7,9,19,25H,6,8,10-12H2,(H3,22,23)(H,24,27);4-9,12-13H,1-3,10-11H2,(H3,22,23)(H,24,27)(H,25,26);3-8,11-12H,1-2,9-10H2,(H3,21,22)(H,23,26)(H,24,25);4,6,13,15,18,21-22H,1-3,5,7-12,14H2,(H,23,24)/b10-2+;;;;;.

What are the key properties of 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid?

3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid has a molecular weight of 2201.65 g/mol, XLogP of 15.76, 38 rotatable bonds, 22 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid;4-carbamimidoyl-N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;4-carbamimidoyl-N-[6-(3-hydroxy-2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide;2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;ethyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetic acid is sourced from PubChem (CID 160696631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).