[(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate

C39H48N2O6 — CID 122407405

About [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate

[(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate (PubChem CID 122407405) has the molecular formula C39H48N2O6 and a molecular weight of 640.82 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate
• PubChem CID: 122407405
• Molecular Formula: C39H48N2O6
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.35
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](COCc1ccccc1)NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C39H48N2O6/c1-3-5-22-35(25-31-16-9-6-10-17-31)39(45)47-30-36(29-46-28-33-20-13-8-14-21-33)40-38(44)34(15-4-2)26-37(43)41(23-24-42)27-32-18-11-7-12-19-32/h3-4,6-14,16-21,34-36,42H,1-2,5,15,22-30H2,(H,40,44)/t34-,35+,36-/m0/s1
• InChIKey: BPLVQESWTJWVER-PDHQKIGBSA-N
• XLogP: 5.66
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate (CID 122407405) is [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](COCc1ccccc1)NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1.

What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate?

The InChIKey is BPLVQESWTJWVER-PDHQKIGBSA-N. The full InChI is InChI=1S/C39H48N2O6/c1-3-5-22-35(25-31-16-9-6-10-17-31)39(45)47-30-36(29-46-28-33-20-13-8-14-21-33)40-38(44)34(15-4-2)26-37(43)41(23-24-42)27-32-18-11-7-12-19-32/h3-4,6-14,16-21,34-36,42H,1-2,5,15,22-30H2,(H,40,44)/t34-,35+,36-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate?

[(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate has a molecular weight of 640.82 g/mol, XLogP of 5.66, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 122407405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).