[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate

C28H41N3O8 — CID 3599196

About [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 3599196) has the molecular formula C28H41N3O8 and a molecular weight of 547.65 g/mol. Its IUPAC name is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 3599196
• Molecular Formula: C28H41N3O8
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.29
• IUPAC Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CCC(CC(=O)NCCOCCO)C(=O)NC(C)(C)COC(=O)C(CC=C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H41N3O8/c1-5-10-22(18-24(33)29-14-16-37-17-15-32)25(34)31-28(3,4)20-39-26(35)23(11-6-2)30-27(36)38-19-21-12-8-7-9-13-21/h5-9,12-13,22-23,32H,1-2,10-11,14-20H2,3-4H3,(H,29,33)(H,30,36)(H,31,34)
• InChIKey: RTTYJKBOXFQRQB-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
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 [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 3599196) is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate.

What is the SMILES notation for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The canonical SMILES for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(CC(=O)NCCOCCO)C(=O)NC(C)(C)COC(=O)C(CC=C)NC(=O)OCc1ccccc1.

What is the InChIKey of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The InChIKey is RTTYJKBOXFQRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O8/c1-5-10-22(18-24(33)29-14-16-37-17-15-32)25(34)31-28(3,4)20-39-26(35)23(11-6-2)30-27(36)38-19-21-12-8-7-9-13-21/h5-9,12-13,22-23,32H,1-2,10-11,14-20H2,3-4H3,(H,29,33)(H,30,36)(H,31,34).

What are the key properties of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate?

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 547.65 g/mol, XLogP of 2.00, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 3599196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).