3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid

C29H37N3O7 — CID 87452619

About 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid

3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 87452619) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 87452619
• Molecular Formula: C29H37N3O7
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.26
• IUPAC Name: 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
• SMILES: O=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NC1CCN(C(=O)O)C1)NOC1CCCCO1
• InChI: InChI=1S/C29H37N3O7/c33-26(31-39-27-15-6-7-18-37-27)14-3-1-2-10-22(28(34)30-23-16-17-32(19-23)29(35)36)20-38-25-13-8-11-21-9-4-5-12-24(21)25/h4-5,8-13,23,27H,1-3,6-7,14-20H2,(H,30,34)(H,31,33)(H,35,36)/b22-10+
• InChIKey: RTCURZKLGBYXMW-LSHDLFTRSA-N
• XLogP: 4.15
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid (CID 87452619) is 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid is O=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NC1CCN(C(=O)O)C1)NOC1CCCCO1.

What is the InChIKey of 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is RTCURZKLGBYXMW-LSHDLFTRSA-N. The full InChI is InChI=1S/C29H37N3O7/c33-26(31-39-27-15-6-7-18-37-27)14-3-1-2-10-22(28(34)30-23-16-17-32(19-23)29(35)36)20-38-25-13-8-11-21-9-4-5-12-24(21)25/h4-5,8-13,23,27H,1-3,6-7,14-20H2,(H,30,34)(H,31,33)(H,35,36)/b22-10+.

What are the key properties of 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid?

3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 539.63 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87452619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).