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

C30H42N2O5 — CID 5207050

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

[1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate (PubChem CID 5207050) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is [1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate
• PubChem CID: 5207050
• Molecular Formula: C30H42N2O5
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.31
• IUPAC Name: [1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate
• SMILES: C=CCC(Cc1ccccc1)C(=O)OCC1CCCN1C(=O)C(CC=C)CC(=O)NC1(CO)CCCC1
• InChI: InChI=1S/C30H42N2O5/c1-3-11-24(20-27(34)31-30(22-33)16-8-9-17-30)28(35)32-18-10-15-26(32)21-37-29(36)25(12-4-2)19-23-13-6-5-7-14-23/h3-7,13-14,24-26,33H,1-2,8-12,15-22H2,(H,31,34)
• InChIKey: JAXIATIQMWMEME-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	3.96
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-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate?

The IUPAC name of [1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate (CID 5207050) is [1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate.

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

The canonical SMILES for [1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate is C=CCC(Cc1ccccc1)C(=O)OCC1CCCN1C(=O)C(CC=C)CC(=O)NC1(CO)CCCC1.

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

The InChIKey is JAXIATIQMWMEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-3-11-24(20-27(34)31-30(22-33)16-8-9-17-30)28(35)32-18-10-15-26(32)21-37-29(36)25(12-4-2)19-23-13-6-5-7-14-23/h3-7,13-14,24-26,33H,1-2,8-12,15-22H2,(H,31,34).

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

[1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate has a molecular weight of 510.68 g/mol, XLogP of 3.96, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate is sourced from PubChem (CID 5207050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).