[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate

C28H42N2O7 — CID 135739010

About [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate

[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate (PubChem CID 135739010) has the molecular formula C28H42N2O7 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate
• PubChem CID: 135739010
• Molecular Formula: C28H42N2O7
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.30
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate
• SMILES: C=CCCCCC(=O)OC[C@H](COCc1ccccc1)NC(=O)[C@@H](CC=C)CC(=O)NCCOCCO
• InChI: InChI=1S/C28H42N2O7/c1-3-5-6-10-14-27(33)37-22-25(21-36-20-23-12-8-7-9-13-23)30-28(34)24(11-4-2)19-26(32)29-15-17-35-18-16-31/h3-4,7-9,12-13,24-25,31H,1-2,5-6,10-11,14-22H2,(H,29,32)(H,30,34)/t24-,25-/m0/s1
• InChIKey: JYQNXLGOYFUSAO-DQEYMECFSA-N
• XLogP: 2.69
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate (CID 135739010) is [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate is C=CCCCCC(=O)OC[C@H](COCc1ccccc1)NC(=O)[C@@H](CC=C)CC(=O)NCCOCCO.

What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate?

The InChIKey is JYQNXLGOYFUSAO-DQEYMECFSA-N. The full InChI is InChI=1S/C28H42N2O7/c1-3-5-6-10-14-27(33)37-22-25(21-36-20-23-12-8-7-9-13-23)30-28(34)24(11-4-2)19-26(32)29-15-17-35-18-16-31/h3-4,7-9,12-13,24-25,31H,1-2,5-6,10-11,14-22H2,(H,29,32)(H,30,34)/t24-,25-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate?

[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate has a molecular weight of 518.65 g/mol, XLogP of 2.69, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate is sourced from PubChem (CID 135739010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).