[(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate

C40H50N2O6 — CID 6607239

About [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate

[(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate (PubChem CID 6607239) has the molecular formula C40H50N2O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 6607239
• Molecular Formula: C40H50N2O6
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.37
• IUPAC Name: [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C40H50N2O6/c1-4-6-10-24-35(27-31-18-11-7-12-19-31)40(46)48-38(33-22-15-9-16-23-33)36(30-47-3)41-39(45)34(17-5-2)28-37(44)42(25-26-43)29-32-20-13-8-14-21-32/h4-5,7-9,11-16,18-23,34-36,38,43H,1-2,6,10,17,24-30H2,3H3,(H,41,45)/t34-,35-,36+,38+/m1/s1
• InChIKey: DBMRLWACKILLSQ-NYDUWQFHSA-N
• XLogP: 6.22
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate (CID 6607239) is [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate.

What is the SMILES notation for [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1.

What is the InChIKey of [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate?

The InChIKey is DBMRLWACKILLSQ-NYDUWQFHSA-N. The full InChI is InChI=1S/C40H50N2O6/c1-4-6-10-24-35(27-31-18-11-7-12-19-31)40(46)48-38(33-22-15-9-16-23-33)36(30-47-3)41-39(45)34(17-5-2)28-37(44)42(25-26-43)29-32-20-13-8-14-21-32/h4-5,7-9,11-16,18-23,34-36,38,43H,1-2,6,10,17,24-30H2,3H3,(H,41,45)/t34-,35-,36+,38+/m1/s1.

What are the key properties of [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate?

[(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 654.85 g/mol, XLogP of 6.22, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6607239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).