[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate

C28H40N2O5 — CID 4133915

About [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate (PubChem CID 4133915) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
• PubChem CID: 4133915
• Molecular Formula: C28H40N2O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.29
• IUPAC Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
• SMILES: C=CCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO)C(C)(C)C
• InChI: InChI=1S/C28H40N2O5/c1-6-8-14-26(33)35-19-24(28(3,4)5)29-27(34)21(11-7-2)16-25(32)30-17-22-13-10-9-12-20(22)15-23(30)18-31/h6-7,9-10,12-13,21,23-24,31H,1-2,8,11,14-19H2,3-5H3,(H,29,34)
• InChIKey: GEBFSWCQSPTOOM-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate?

The IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate (CID 4133915) is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate.

What is the SMILES notation for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate?

The canonical SMILES for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate is C=CCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO)C(C)(C)C.

What is the InChIKey of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate?

The InChIKey is GEBFSWCQSPTOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-6-8-14-26(33)35-19-24(28(3,4)5)29-27(34)21(11-7-2)16-25(32)30-17-22-13-10-9-12-20(22)15-23(30)18-31/h6-7,9-10,12-13,21,23-24,31H,1-2,8,11,14-19H2,3-5H3,(H,29,34).

What are the key properties of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate?

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate has a molecular weight of 484.64 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate is sourced from PubChem (CID 4133915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).