4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid

C27H33N5O8 — CID 67650785

About 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid

4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid (PubChem CID 67650785) has the molecular formula C27H33N5O8 and a molecular weight of 555.59 g/mol. Its IUPAC name is 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid
• PubChem CID: 67650785
• Molecular Formula: C27H33N5O8
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.23
• IUPAC Name: 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid
• SMILES: COc1ccc(CC(NC(=O)c2ccc(C=NC(=O)OC(C)N)cn2)C(=O)C(OC2CCNCC2)C(=O)O)cc1
• InChI: InChI=1S/C27H33N5O8/c1-16(28)39-27(37)31-15-18-5-8-21(30-14-18)25(34)32-22(13-17-3-6-19(38-2)7-4-17)23(33)24(26(35)36)40-20-9-11-29-12-10-20/h3-8,14-16,20,22,24,29H,9-13,28H2,1-2H3,(H,32,34)(H,35,36)
• InChIKey: DWQMQRUVGCBZEW-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 191.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid?

The IUPAC name of 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid (CID 67650785) is 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid.

What is the SMILES notation for 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid?

The canonical SMILES for 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid is COc1ccc(CC(NC(=O)c2ccc(C=NC(=O)OC(C)N)cn2)C(=O)C(OC2CCNCC2)C(=O)O)cc1.

What is the InChIKey of 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid?

The InChIKey is DWQMQRUVGCBZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O8/c1-16(28)39-27(37)31-15-18-5-8-21(30-14-18)25(34)32-22(13-17-3-6-19(38-2)7-4-17)23(33)24(26(35)36)40-20-9-11-29-12-10-20/h3-8,14-16,20,22,24,29H,9-13,28H2,1-2H3,(H,32,34)(H,35,36).

What are the key properties of 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid?

4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid has a molecular weight of 555.59 g/mol, XLogP of 1.08, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid is sourced from PubChem (CID 67650785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).