2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid

C29H35N5O7 — CID 139942254

About 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid

2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid (PubChem CID 139942254) has the molecular formula C29H35N5O7 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid
• PubChem CID: 139942254
• Molecular Formula: C29H35N5O7
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.25
• IUPAC Name: 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid
• SMILES: [H]/N=C(\C)N1CCC(/N=C(\N)c2ccc(O)c(/C=C(\C)CN(C(=O)CCC(=O)O)c3cccc(O)c3C(=O)O)c2)CC1
• InChI: InChI=1S/C29H35N5O7/c1-17(16-34(25(37)8-9-26(38)39)22-4-3-5-24(36)27(22)29(40)41)14-20-15-19(6-7-23(20)35)28(31)32-21-10-12-33(13-11-21)18(2)30/h3-7,14-15,21,30,35-36H,8-13,16H2,1-2H3,(H2,31,32)(H,38,39)(H,40,41)/b17-14+,30-18+
• InChIKey: DOBJZXNRNCFYDX-GXKBFUFLSA-N
• XLogP: 3.26
• TPSA: 200.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid?

The IUPAC name of 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid (CID 139942254) is 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid.

What is the SMILES notation for 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid?

The canonical SMILES for 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid is [H]/N=C(\C)N1CCC(/N=C(\N)c2ccc(O)c(/C=C(\C)CN(C(=O)CCC(=O)O)c3cccc(O)c3C(=O)O)c2)CC1.

What is the InChIKey of 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid?

The InChIKey is DOBJZXNRNCFYDX-GXKBFUFLSA-N. The full InChI is InChI=1S/C29H35N5O7/c1-17(16-34(25(37)8-9-26(38)39)22-4-3-5-24(36)27(22)29(40)41)14-20-15-19(6-7-23(20)35)28(31)32-21-10-12-33(13-11-21)18(2)30/h3-7,14-15,21,30,35-36H,8-13,16H2,1-2H3,(H2,31,32)(H,38,39)(H,40,41)/b17-14+,30-18+.

What are the key properties of 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid?

2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid has a molecular weight of 565.63 g/mol, XLogP of 3.26, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid is sourced from PubChem (CID 139942254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).