[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate

C32H39N3O5 — CID 4998834

About [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate (PubChem CID 4998834) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate
• PubChem CID: 4998834
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate
• SMILES: C=CCCC(=O)OCC(Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C32H39N3O5/c1-3-5-16-31(38)40-22-27(18-25-20-33-29-15-10-9-14-28(25)29)35-32(39)24(11-4-2)19-30(37)34-26(21-36)17-23-12-7-6-8-13-23/h3-4,6-10,12-15,20,24,26-27,33,36H,1-2,5,11,16-19,21-22H2,(H,34,37)(H,35,39)
• InChIKey: FDEJEZXIMRIWJO-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
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-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate?

The IUPAC name of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate (CID 4998834) is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate.

What is the SMILES notation for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate?

The canonical SMILES for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate is C=CCCC(=O)OCC(Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1.

What is the InChIKey of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate?

The InChIKey is FDEJEZXIMRIWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-3-5-16-31(38)40-22-27(18-25-20-33-29-15-10-9-14-28(25)29)35-32(39)24(11-4-2)19-30(37)34-26(21-36)17-23-12-7-6-8-13-23/h3-4,6-10,12-15,20,24,26-27,33,36H,1-2,5,11,16-19,21-22H2,(H,34,37)(H,35,39).

What are the key properties of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate?

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate has a molecular weight of 545.68 g/mol, XLogP of 4.01, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-(1H-indol-3-yl)propyl] pent-4-enoate is sourced from PubChem (CID 4998834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).