3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid

C153H192N30O25 — CID 159266479

About 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid

3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 159266479) has the molecular formula C153H192N30O25 and a molecular weight of 2851.40 g/mol. Its IUPAC name is 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 159266479
• Molecular Formula: C153H192N30O25
• Molecular Weight: 2851.40 g/mol
• Exact Mass: 2849.47
• IUPAC Name: 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(/C=C/C(=O)O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1ccc(/C=C/C(C)=O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1ccc(CCC(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.[H]/N=C(\N)c1ccc(CCC(=O)O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1ccc(CCC(C)=O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.[H]/N=C(\N)c1ccc(CCC(C)=O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
• InChI: InChI=1S/C27H35N5O4.C27H33N5O4.C26H33N5O5.C26H31N5O5.C24H31N5O3.C23H29N5O4/c2*1-18(33)3-4-20-5-6-22(26(29)30)17-25(20)35-16-13-31-27(34)21-7-9-23(10-8-21)36-24-11-14-32(15-12-24)19(2)28;2*1-17(27)31-13-10-22(11-14-31)36-21-7-4-19(5-8-21)26(34)30-12-15-35-23-16-20(25(28)29)3-2-18(23)6-9-24(32)33;1-17(30)2-3-18-4-5-20(23(25)26)16-22(18)32-15-12-28-24(31)19-8-13-29(14-9-19)21-6-10-27-11-7-21;24-22(25)18-2-1-16(3-4-21(29)30)20(15-18)32-14-11-27-23(31)17-7-12-28(13-8-17)19-5-9-26-10-6-19/h5-10,17,24,28H,3-4,11-16H2,1-2H3,(H3,29,30)(H,31,34);3-10,17,24,28H,11-16H2,1-2H3,(H3,29,30)(H,31,34);2-5,7-8,16,22,27H,6,9-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33);2-9,16,22,27H,10-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33);4-7,10-11,16,19H,2-3,8-9,12-15H2,1H3,(H3,25,26)(H,28,31);1-2,5-6,9-10,15,17H,3-4,7-8,11-14H2,(H3,24,25)(H,27,31)(H,29,30)/b28-19+;4-3+,28-19+;27-17+;9-6+,27-17+
• InChIKey: KXDZKRJTHQFKEE-AKDXLVDXSA-N
• XLogP: 15.81
• TPSA: 869.85 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 36
• Rotatable Bonds: 62
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2851.40
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	36

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-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid (CID 159266479) is 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(/C=C/C(=O)O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1ccc(/C=C/C(C)=O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1ccc(CCC(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.[H]/N=C(\N)c1ccc(CCC(=O)O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1ccc(CCC(C)=O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.[H]/N=C(\N)c1ccc(CCC(C)=O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.

What is the InChIKey of 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is KXDZKRJTHQFKEE-AKDXLVDXSA-N. The full InChI is InChI=1S/C27H35N5O4.C27H33N5O4.C26H33N5O5.C26H31N5O5.C24H31N5O3.C23H29N5O4/c2*1-18(33)3-4-20-5-6-22(26(29)30)17-25(20)35-16-13-31-27(34)21-7-9-23(10-8-21)36-24-11-14-32(15-12-24)19(2)28;2*1-17(27)31-13-10-22(11-14-31)36-21-7-4-19(5-8-21)26(34)30-12-15-35-23-16-20(25(28)29)3-2-18(23)6-9-24(32)33;1-17(30)2-3-18-4-5-20(23(25)26)16-22(18)32-15-12-28-24(31)19-8-13-29(14-9-19)21-6-10-27-11-7-21;24-22(25)18-2-1-16(3-4-21(29)30)20(15-18)32-14-11-27-23(31)17-7-12-28(13-8-17)19-5-9-26-10-6-19/h5-10,17,24,28H,3-4,11-16H2,1-2H3,(H3,29,30)(H,31,34);3-10,17,24,28H,11-16H2,1-2H3,(H3,29,30)(H,31,34);2-5,7-8,16,22,27H,6,9-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33);2-9,16,22,27H,10-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33);4-7,10-11,16,19H,2-3,8-9,12-15H2,1H3,(H3,25,26)(H,28,31);1-2,5-6,9-10,15,17H,3-4,7-8,11-14H2,(H3,24,25)(H,27,31)(H,29,30)/b28-19+;4-3+,28-19+;27-17+;9-6+,27-17+;;.

What are the key properties of 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid?

3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 2851.40 g/mol, XLogP of 15.81, 62 rotatable bonds, 25 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 159266479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).