[1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate

C41H49N3O8 — CID 3481498

About [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate

[1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 3481498) has the molecular formula C41H49N3O8 and a molecular weight of 711.86 g/mol. Its IUPAC name is [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 3481498
• Molecular Formula: C41H49N3O8
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.35
• IUPAC Name: [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CCC(CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCC1COC(=O)C(CC=C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C41H49N3O8/c1-3-12-33(25-38(46)42-34(26-45)24-30-19-21-36(22-20-30)50-27-31-14-7-5-8-15-31)39(47)44-23-11-18-35(44)29-51-40(48)37(13-4-2)43-41(49)52-28-32-16-9-6-10-17-32/h3-10,14-17,19-22,33-35,37,45H,1-2,11-13,18,23-29H2,(H,42,46)(H,43,49)
• InChIKey: AAYXDFPYVKDFJZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	5.27
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 [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 3481498) is [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate.

What is the SMILES notation for [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The canonical SMILES for [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCC1COC(=O)C(CC=C)NC(=O)OCc1ccccc1.

What is the InChIKey of [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate?

The InChIKey is AAYXDFPYVKDFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O8/c1-3-12-33(25-38(46)42-34(26-45)24-30-19-21-36(22-20-30)50-27-31-14-7-5-8-15-31)39(47)44-23-11-18-35(44)29-51-40(48)37(13-4-2)43-41(49)52-28-32-16-9-6-10-17-32/h3-10,14-17,19-22,33-35,37,45H,1-2,11-13,18,23-29H2,(H,42,46)(H,43,49).

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

[1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 711.86 g/mol, XLogP of 5.27, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 3481498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).