[1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate

C34H44N2O5 — CID 6606871

About [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate

[1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate (PubChem CID 6606871) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate
• PubChem CID: 6606871
• Molecular Formula: C34H44N2O5
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.33
• IUPAC Name: [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate
• SMILES: C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC1(COC(=O)[C@@H](CC=C)Cc2ccccc2)CCCC1
• InChI: InChI=1S/C34H44N2O5/c1-3-13-29(24-31(38)36(21-22-37)25-28-17-9-6-10-18-28)32(39)35-34(19-11-12-20-34)26-41-33(40)30(14-4-2)23-27-15-7-5-8-16-27/h3-10,15-18,29-30,37H,1-2,11-14,19-26H2,(H,35,39)/t29-,30+/m1/s1
• InChIKey: KTKVFPRVHSWVHQ-IHLOFXLRSA-N
• XLogP: 5.00
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate?

The IUPAC name of [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate (CID 6606871) is [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate.

What is the SMILES notation for [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate?

The canonical SMILES for [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate is C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC1(COC(=O)[C@@H](CC=C)Cc2ccccc2)CCCC1.

What is the InChIKey of [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate?

The InChIKey is KTKVFPRVHSWVHQ-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-3-13-29(24-31(38)36(21-22-37)25-28-17-9-6-10-18-28)32(39)35-34(19-11-12-20-34)26-41-33(40)30(14-4-2)23-27-15-7-5-8-16-27/h3-10,15-18,29-30,37H,1-2,11-14,19-26H2,(H,35,39)/t29-,30+/m1/s1.

What are the key properties of [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate?

[1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate has a molecular weight of 560.74 g/mol, XLogP of 5.00, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 6606871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).