[1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate

C32H46N2O5 — CID 6606855

About [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate

[1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate (PubChem CID 6606855) has the molecular formula C32H46N2O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate
• PubChem CID: 6606855
• Molecular Formula: C32H46N2O5
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.34
• IUPAC Name: [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OCC1(NC(=O)[C@H](CC=C)CC(=O)NC2(CO)CCCC2)CCCC1
• InChI: InChI=1S/C32H46N2O5/c1-3-5-16-27(21-25-14-7-6-8-15-25)30(38)39-24-32(19-11-12-20-32)34-29(37)26(13-4-2)22-28(36)33-31(23-35)17-9-10-18-31/h3-4,6-8,14-15,26-27,35H,1-2,5,9-13,16-24H2,(H,33,36)(H,34,37)/t26-,27-/m1/s1
• InChIKey: LCAGBXQPLMLKOI-KAYWLYCHSA-N
• XLogP: 4.79
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	4.79
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-benzylhex-5-enoate?

The IUPAC name of [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate (CID 6606855) is [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-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-benzylhex-5-enoate?

The canonical SMILES for [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OCC1(NC(=O)[C@H](CC=C)CC(=O)NC2(CO)CCCC2)CCCC1.

What is the InChIKey of [1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate?

The InChIKey is LCAGBXQPLMLKOI-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H46N2O5/c1-3-5-16-27(21-25-14-7-6-8-15-25)30(38)39-24-32(19-11-12-20-32)34-29(37)26(13-4-2)22-28(36)33-31(23-35)17-9-10-18-31/h3-4,6-8,14-15,26-27,35H,1-2,5,9-13,16-24H2,(H,33,36)(H,34,37)/t26-,27-/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-benzylhex-5-enoate?

[1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate has a molecular weight of 538.73 g/mol, XLogP of 4.79, 16 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-benzylhex-5-enoate is sourced from PubChem (CID 6606855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).