[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate

C33H42N2O5 — CID 3621529

About [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate

[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate (PubChem CID 3621529) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate
• PubChem CID: 3621529
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate
• SMILES: C=CCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)N1CCCC1CO)c1ccccc1
• InChI: InChI=1S/C33H42N2O5/c1-3-5-16-28(21-25-14-8-6-9-15-25)33(39)40-24-30(26-17-10-7-11-18-26)34-32(38)27(13-4-2)22-31(37)35-20-12-19-29(35)23-36/h3-4,6-11,14-15,17-18,27-30,36H,1-2,5,12-13,16,19-24H2,(H,34,38)
• InChIKey: BNRWVHLEBNYMMH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	4.78
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-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate?

The IUPAC name of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate (CID 3621529) is [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate.

What is the SMILES notation for [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate?

The canonical SMILES for [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate is C=CCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)N1CCCC1CO)c1ccccc1.

What is the InChIKey of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate?

The InChIKey is BNRWVHLEBNYMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-3-5-16-28(21-25-14-8-6-9-15-25)33(39)40-24-30(26-17-10-7-11-18-26)34-32(38)27(13-4-2)22-31(37)35-20-12-19-29(35)23-36/h3-4,6-11,14-15,17-18,27-30,36H,1-2,5,12-13,16,19-24H2,(H,34,38).

What are the key properties of [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate?

[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate has a molecular weight of 546.71 g/mol, XLogP of 4.78, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate is sourced from PubChem (CID 3621529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).