[1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate

C29H42N2O6 — CID 135739158

About [1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate

[1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate (PubChem CID 135739158) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is [1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate
• PubChem CID: 135739158
• Molecular Formula: C29H42N2O6
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.30
• IUPAC Name: [1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)NCCOCCO)C(=O)NC1(COC(=O)[C@@H](CC=C)Cc2ccccc2)CCCC1
• InChI: InChI=1S/C29H42N2O6/c1-3-10-24(21-26(33)30-16-18-36-19-17-32)27(34)31-29(14-8-9-15-29)22-37-28(35)25(11-4-2)20-23-12-6-5-7-13-23/h3-7,12-13,24-25,32H,1-2,8-11,14-22H2,(H,30,33)(H,31,34)/t24-,25-/m0/s1
• InChIKey: DDKXPRMJBPWMJT-DQEYMECFSA-N
• XLogP: 3.10
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	3.10
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate (CID 135739158) is [1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate.

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

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

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

The InChIKey is DDKXPRMJBPWMJT-DQEYMECFSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-3-10-24(21-26(33)30-16-18-36-19-17-32)27(34)31-29(14-8-9-15-29)22-37-28(35)25(11-4-2)20-23-12-6-5-7-13-23/h3-7,12-13,24-25,32H,1-2,8-11,14-22H2,(H,30,33)(H,31,34)/t24-,25-/m0/s1.

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

[1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate has a molecular weight of 514.66 g/mol, XLogP of 3.10, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 135739158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).