[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate

C36H50N2O5 — CID 6605783

About [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate (PubChem CID 6605783) has the molecular formula C36H50N2O5 and a molecular weight of 590.81 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 6605783
• Molecular Formula: C36H50N2O5
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.37
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C36H50N2O5/c1-6-8-11-21-30(22-27-17-12-9-13-18-27)35(42)43-26-32(36(3,4)5)38-34(41)29(16-7-2)24-33(40)37-31(25-39)23-28-19-14-10-15-20-28/h6-7,9-10,12-15,17-20,29-32,39H,1-2,8,11,16,21-26H2,3-5H3,(H,37,40)(H,38,41)/t29-,30-,31-,32-/m1/s1
• InChIKey: MVLIJSPGMCKMJV-SEVDZJIVSA-N
• XLogP: 5.58
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate (CID 6605783) is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate?

The InChIKey is MVLIJSPGMCKMJV-SEVDZJIVSA-N. The full InChI is InChI=1S/C36H50N2O5/c1-6-8-11-21-30(22-27-17-12-9-13-18-27)35(42)43-26-32(36(3,4)5)38-34(41)29(16-7-2)24-33(40)37-31(25-39)23-28-19-14-10-15-20-28/h6-7,9-10,12-15,17-20,29-32,39H,1-2,8,11,16,21-26H2,3-5H3,(H,37,40)(H,38,41)/t29-,30-,31-,32-/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate?

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 590.81 g/mol, XLogP of 5.58, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6605783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).