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

C46H52N2O8 — CID 4660349

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

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate (PubChem CID 4660349) has the molecular formula C46H52N2O8 and a molecular weight of 760.93 g/mol. Its IUPAC name is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 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]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
• PubChem CID: 4660349
• Molecular Formula: C46H52N2O8
• Molecular Weight: 760.93 g/mol
• Exact Mass: 760.37
• IUPAC Name: [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
• SMILES: C=CCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C46H52N2O8/c1-3-5-22-39(27-34-16-9-6-10-17-34)45(52)56-33-42(46(53)55-32-37-20-13-8-14-21-37)48-44(51)38(15-4-2)29-43(50)47-40(30-49)28-35-23-25-41(26-24-35)54-31-36-18-11-7-12-19-36/h3-4,6-14,16-21,23-26,38-40,42,49H,1-2,5,15,22,27-33H2,(H,47,50)(H,48,51)
• InChIKey: OYVOYQXTBCENSD-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.93
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-3-oxo-3-phenylmethoxypropyl] 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]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate (CID 4660349) is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 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]-3-oxo-3-phenylmethoxypropyl] 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]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate is C=CCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1.

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

The InChIKey is OYVOYQXTBCENSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N2O8/c1-3-5-22-39(27-34-16-9-6-10-17-34)45(52)56-33-42(46(53)55-32-37-20-13-8-14-21-37)48-44(51)38(15-4-2)29-43(50)47-40(30-49)28-35-23-25-41(26-24-35)54-31-36-18-11-7-12-19-36/h3-4,6-14,16-21,23-26,38-40,42,49H,1-2,5,15,22,27-33H2,(H,47,50)(H,48,51).

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

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate has a molecular weight of 760.93 g/mol, XLogP of 6.46, 24 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate is sourced from PubChem (CID 4660349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).