[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate

C34H44N2O5 — CID 6607003

About [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate

[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate (PubChem CID 6607003) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate
• PubChem CID: 6607003
• Molecular Formula: C34H44N2O5
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.33
• IUPAC Name: [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C34H44N2O5/c1-3-5-18-29(21-26-14-8-6-9-15-26)34(40)41-25-31-19-12-20-36(31)33(39)28(13-4-2)23-32(38)35-30(24-37)22-27-16-10-7-11-17-27/h3-4,6-11,14-17,28-31,37H,1-2,5,12-13,18-25H2,(H,35,38)/t28-,29-,30+,31+/m1/s1
• InChIKey: VRZBCEHWVJZYFH-VKONIRKNSA-N
• XLogP: 4.65
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate?

The IUPAC name of [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate (CID 6607003) is [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate.

What is the SMILES notation for [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate?

The canonical SMILES for [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1.

What is the InChIKey of [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate?

The InChIKey is VRZBCEHWVJZYFH-VKONIRKNSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-3-5-18-29(21-26-14-8-6-9-15-26)34(40)41-25-31-19-12-20-36(31)33(39)28(13-4-2)23-32(38)35-30(24-37)22-27-16-10-7-11-17-27/h3-4,6-11,14-17,28-31,37H,1-2,5,12-13,18-25H2,(H,35,38)/t28-,29-,30+,31+/m1/s1.

What are the key properties of [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate?

[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate has a molecular weight of 560.74 g/mol, XLogP of 4.65, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 6607003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).