[(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate

C33H42N2O8 — CID 135739016

About [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate

[(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate (PubChem CID 135739016) has the molecular formula C33H42N2O8 and a molecular weight of 594.71 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 135739016
• Molecular Formula: C33H42N2O8
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.29
• IUPAC Name: [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)NCCOCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H42N2O8/c1-3-11-27(22-30(37)34-17-19-41-20-18-36)31(38)35-29(33(40)42-23-26-15-9-6-10-16-26)24-43-32(39)28(12-4-2)21-25-13-7-5-8-14-25/h3-10,13-16,27-29,36H,1-2,11-12,17-24H2,(H,34,37)(H,35,38)/t27-,28+,29+/m0/s1
• InChIKey: WKVQYMVSSZSVLC-ZGIBFIJWSA-N
• XLogP: 2.90
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate (CID 135739016) is [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate?

The canonical SMILES for [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate is C=CC[C@@H](CC(=O)NCCOCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate?

The InChIKey is WKVQYMVSSZSVLC-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H42N2O8/c1-3-11-27(22-30(37)34-17-19-41-20-18-36)31(38)35-29(33(40)42-23-26-15-9-6-10-16-26)24-43-32(39)28(12-4-2)21-25-13-7-5-8-14-25/h3-10,13-16,27-29,36H,1-2,11-12,17-24H2,(H,34,37)(H,35,38)/t27-,28+,29+/m0/s1.

What are the key properties of [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate?

[(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 594.71 g/mol, XLogP of 2.90, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 135739016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).