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

C46H53N3O9 — CID 4197236

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

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 4197236) has the molecular formula C46H53N3O9 and a molecular weight of 791.94 g/mol. Its IUPAC name is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 4197236
• Molecular Formula: C46H53N3O9
• Molecular Weight: 791.94 g/mol
• Exact Mass: 791.38
• IUPAC Name: [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CCC(CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(COCc1ccccc1)COC(=O)C(CC=C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C46H53N3O9/c1-3-14-38(27-43(51)47-39(28-50)26-34-22-24-41(25-23-34)56-30-36-18-10-6-11-19-36)44(52)48-40(32-55-29-35-16-8-5-9-17-35)33-57-45(53)42(15-4-2)49-46(54)58-31-37-20-12-7-13-21-37/h3-13,16-25,38-40,42,50H,1-2,14-15,26-33H2,(H,47,51)(H,48,52)(H,49,54)
• InChIKey: YORPFWDRVHUSHO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 161.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.94
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 4197236) is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-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-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The canonical SMILES for [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(COCc1ccccc1)COC(=O)C(CC=C)NC(=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-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The InChIKey is YORPFWDRVHUSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N3O9/c1-3-14-38(27-43(51)47-39(28-50)26-34-22-24-41(25-23-34)56-30-36-18-10-6-11-19-36)44(52)48-40(32-55-29-35-16-8-5-9-17-35)33-57-45(53)42(15-4-2)49-46(54)58-31-37-20-12-7-13-21-37/h3-13,16-25,38-40,42,50H,1-2,14-15,26-33H2,(H,47,51)(H,48,52)(H,49,54).

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

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 791.94 g/mol, XLogP of 5.98, 25 rotatable bonds, 4 hydrogen bond donors, and 9 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-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 4197236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).