[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate

C33H41FN2O5 — CID 44201798

About [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate

[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate (PubChem CID 44201798) has the molecular formula C33H41FN2O5 and a molecular weight of 564.70 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
• PubChem CID: 44201798
• Molecular Formula: C33H41FN2O5
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.30
• IUPAC Name: [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
• SMILES: C=CC[C@@H](CC1=CC=C(C=C1)F)C(=O)OC[C@@H]2CCCN2C(=O)[C@@H](CC=C)CC(=O)N(CCO)CC3=CC=CC=C3
• InChI: InChI=1S/C33H41FN2O5/c1-3-9-27(22-31(38)35(19-20-37)23-26-11-6-5-7-12-26)32(39)36-18-8-13-30(36)24-41-33(40)28(10-4-2)21-25-14-16-29(34)17-15-25/h3-7,11-12,14-17,27-28,30,37H,1-2,8-10,13,18-24H2/t27-,28-,30-/m0/s1
• InChIKey: VGSCNSBUOROGIF-XEVVZDEMSA-N
• XLogP: 4.60
• TPSA: 87.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: 853

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
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 [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate?

The IUPAC name of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate (CID 44201798) is [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate?

The canonical SMILES for [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate is C=CC[C@@H](CC1=CC=C(C=C1)F)C(=O)OC[C@@H]2CCCN2C(=O)[C@@H](CC=C)CC(=O)N(CCO)CC3=CC=CC=C3.

What is the InChIKey of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate?

The InChIKey is VGSCNSBUOROGIF-XEVVZDEMSA-N. The full InChI is InChI=1S/C33H41FN2O5/c1-3-9-27(22-31(38)35(19-20-37)23-26-11-6-5-7-12-26)32(39)36-18-8-13-30(36)24-41-33(40)28(10-4-2)21-25-14-16-29(34)17-15-25/h3-7,11-12,14-17,27-28,30,37H,1-2,8-10,13,18-24H2/t27-,28-,30-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate?

[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate has a molecular weight of 564.70 g/mol, XLogP of 4.60, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate is sourced from PubChem (CID 44201798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).