[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate

C44H50N2O6 — CID 5081720

About [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate (PubChem CID 5081720) has the molecular formula C44H50N2O6 and a molecular weight of 702.89 g/mol. Its IUPAC name is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate
• PubChem CID: 5081720
• Molecular Formula: C44H50N2O6
• Molecular Weight: 702.89 g/mol
• Exact Mass: 702.37
• IUPAC Name: [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate
• SMILES: C=CCCC(Cc1ccccc1)C(=O)OC(CNC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C44H50N2O6/c1-3-5-20-38(27-33-16-9-6-10-17-33)44(50)52-41(36-21-13-8-14-22-36)30-45-43(49)37(15-4-2)29-42(48)46-39(31-47)28-34-23-25-40(26-24-34)51-32-35-18-11-7-12-19-35/h3-4,6-14,16-19,21-26,37-39,41,47H,1-2,5,15,20,27-32H2,(H,45,49)(H,46,48)
• InChIKey: RFTAMTONPOPASJ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.89
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate?

The IUPAC name of [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate (CID 5081720) is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate.

What is the SMILES notation for [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate?

The canonical SMILES for [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate is C=CCCC(Cc1ccccc1)C(=O)OC(CNC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)c1ccccc1.

What is the InChIKey of [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate?

The InChIKey is RFTAMTONPOPASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2O6/c1-3-5-20-38(27-33-16-9-6-10-17-33)44(50)52-41(36-21-13-8-14-22-36)30-45-43(49)37(15-4-2)29-42(48)46-39(31-47)28-34-23-25-40(26-24-34)51-32-35-18-11-7-12-19-35/h3-4,6-14,16-19,21-26,37-39,41,47H,1-2,5,15,20,27-32H2,(H,45,49)(H,46,48).

What are the key properties of [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate?

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate has a molecular weight of 702.89 g/mol, XLogP of 7.09, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylhex-5-enoate is sourced from PubChem (CID 5081720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).