2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid

C27H34N4O6 — CID 70048029

About 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 70048029) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
• PubChem CID: 70048029
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
• SMILES: CCC/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)O)CC2)cc1
• InChI: InChI=1S/C27H34N4O6/c1-2-13-29-25(28)19-5-7-20(8-6-19)26(35)30-23(16-18-3-9-21(32)10-4-18)27(36)31-14-11-22(12-15-31)37-17-24(33)34/h3-10,22-23,32H,2,11-17H2,1H3,(H2,28,29)(H,30,35)(H,33,34)/t23-/m0/s1
• InChIKey: YMIMNBVHZDBDIG-QHCPKHFHSA-N
• XLogP: 1.94
• TPSA: 154.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?

The IUPAC name of 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid (CID 70048029) is 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid is CCC/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)O)CC2)cc1.

What is the InChIKey of 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?

The InChIKey is YMIMNBVHZDBDIG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-2-13-29-25(28)19-5-7-20(8-6-19)26(35)30-23(16-18-3-9-21(32)10-4-18)27(36)31-14-11-22(12-15-31)37-17-24(33)34/h3-10,22-23,32H,2,11-17H2,1H3,(H2,28,29)(H,30,35)(H,33,34)/t23-/m0/s1.

What are the key properties of 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?

2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 510.59 g/mol, XLogP of 1.94, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 70048029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).