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

C38H46N2O7 — CID 3267497

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

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] pent-4-enoate (PubChem CID 3267497) has the molecular formula C38H46N2O7 and a molecular weight of 642.79 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] 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] pent-4-enoate
• PubChem CID: 3267497
• Molecular Formula: C38H46N2O7
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.33
• IUPAC Name: [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] pent-4-enoate
• SMILES: C=CCCC(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C38H46N2O7/c1-3-5-17-37(43)47-28-34(27-45-25-30-13-8-6-9-14-30)40-38(44)32(12-4-2)23-36(42)39-33(24-41)22-29-18-20-35(21-19-29)46-26-31-15-10-7-11-16-31/h3-4,6-11,13-16,18-21,32-34,41H,1-2,5,12,17,22-28H2,(H,39,42)(H,40,44)
• InChIKey: SJXSRKXQMVGBLK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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] 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] pent-4-enoate (CID 3267497) is [2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 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] 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] pent-4-enoate is C=CCCC(=O)OCC(COCc1ccccc1)NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1.

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

The InChIKey is SJXSRKXQMVGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O7/c1-3-5-17-37(43)47-28-34(27-45-25-30-13-8-6-9-14-30)40-38(44)32(12-4-2)23-36(42)39-33(24-41)22-29-18-20-35(21-19-29)46-26-31-15-10-7-11-16-31/h3-4,6-11,13-16,18-21,32-34,41H,1-2,5,12,17,22-28H2,(H,39,42)(H,40,44).

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] pent-4-enoate?

[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] pent-4-enoate has a molecular weight of 642.79 g/mol, XLogP of 5.08, 22 rotatable bonds, 3 hydrogen bond donors, and 7 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] pent-4-enoate is sourced from PubChem (CID 3267497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).