[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate

C29H44N2O5 — CID 3514675

About [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate (PubChem CID 3514675) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate
• PubChem CID: 3514675
• Molecular Formula: C29H44N2O5
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.33
• IUPAC Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate
• SMILES: C=CCCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(C)CO)C(C)C
• InChI: InChI=1S/C29H44N2O5/c1-6-8-10-16-25(17-23-14-11-9-12-15-23)29(35)36-20-26(21(3)4)31-28(34)24(13-7-2)18-27(33)30-22(5)19-32/h6-7,9,11-12,14-15,21-22,24-26,32H,1-2,8,10,13,16-20H2,3-5H3,(H,30,33)(H,31,34)
• InChIKey: MKTXEUAZJLQEEU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate?

The IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate (CID 3514675) is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate.

What is the SMILES notation for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate?

The canonical SMILES for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate is C=CCCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(C)CO)C(C)C.

What is the InChIKey of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate?

The InChIKey is MKTXEUAZJLQEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-6-8-10-16-25(17-23-14-11-9-12-15-23)29(35)36-20-26(21(3)4)31-28(34)24(13-7-2)18-27(33)30-22(5)19-32/h6-7,9,11-12,14-15,21-22,24-26,32H,1-2,8,10,13,16-20H2,3-5H3,(H,30,33)(H,31,34).

What are the key properties of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate?

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate has a molecular weight of 500.68 g/mol, XLogP of 3.96, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate is sourced from PubChem (CID 3514675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).