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

C31H44N2O5 — CID 6606851

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

[1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate (PubChem CID 6606851) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate
• PubChem CID: 6606851
• Molecular Formula: C31H44N2O5
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.33
• IUPAC Name: [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@H](CC(=O)NC1(CO)CCCC1)C(=O)NC1(COC(=O)[C@H](CC=C)Cc2ccccc2)CCCC1
• InChI: InChI=1S/C31H44N2O5/c1-3-12-25(21-27(35)32-30(22-34)16-8-9-17-30)28(36)33-31(18-10-11-19-31)23-38-29(37)26(13-4-2)20-24-14-6-5-7-15-24/h3-7,14-15,25-26,34H,1-2,8-13,16-23H2,(H,32,35)(H,33,36)/t25-,26-/m1/s1
• InChIKey: BPFSLWGJHQQJTD-CLJLJLNGSA-N
• XLogP: 4.40
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
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-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate?

The IUPAC name of [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate (CID 6606851) is [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate.

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

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

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

The InChIKey is BPFSLWGJHQQJTD-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H44N2O5/c1-3-12-25(21-27(35)32-30(22-34)16-8-9-17-30)28(36)33-31(18-10-11-19-31)23-38-29(37)26(13-4-2)20-24-14-6-5-7-15-24/h3-7,14-15,25-26,34H,1-2,8-13,16-23H2,(H,32,35)(H,33,36)/t25-,26-/m1/s1.

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

[1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate has a molecular weight of 524.70 g/mol, XLogP of 4.40, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 6606851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).