[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate

C26H38N2O5 — CID 6605939

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

[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate (PubChem CID 6605939) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate
• PubChem CID: 6605939
• Molecular Formula: C26H38N2O5
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.28
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C26H38N2O5/c1-5-7-14-25(31)33-18-23(19(3)4)28-26(32)21(11-6-2)16-24(30)27-22(17-29)15-20-12-9-8-10-13-20/h5-6,8-10,12-13,19,21-23,29H,1-2,7,11,14-18H2,3-4H3,(H,27,30)(H,28,32)/t21-,22+,23-/m1/s1
• InChIKey: JLTWDZRTELXENN-XPWALMASSA-N
• XLogP: 2.94
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
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)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate (CID 6605939) is [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate.

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

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

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

The InChIKey is JLTWDZRTELXENN-XPWALMASSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-5-7-14-25(31)33-18-23(19(3)4)28-26(32)21(11-6-2)16-24(30)27-22(17-29)15-20-12-9-8-10-13-20/h5-6,8-10,12-13,19,21-23,29H,1-2,7,11,14-18H2,3-4H3,(H,27,30)(H,28,32)/t21-,22+,23-/m1/s1.

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

[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate has a molecular weight of 458.60 g/mol, XLogP of 2.94, 16 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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate is sourced from PubChem (CID 6605939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).