[(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate

C25H36N2O6 — CID 6607164

About [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate

[(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate (PubChem CID 6607164) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate
• PubChem CID: 6607164
• Molecular Formula: C25H36N2O6
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.26
• IUPAC Name: [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate
• SMILES: C=CCCC(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)[C@H](CC=C)CC(=O)N[C@H](C)CO
• InChI: InChI=1S/C25H36N2O6/c1-5-7-14-23(30)33-24(19-12-9-8-10-13-19)21(17-32-4)27-25(31)20(11-6-2)15-22(29)26-18(3)16-28/h5-6,8-10,12-13,18,20-21,24,28H,1-2,7,11,14-17H2,3-4H3,(H,26,29)(H,27,31)/t18-,20-,21+,24+/m1/s1
• InChIKey: WWLUBSGNBRGDIZ-HWXYTADMSA-N
• XLogP: 2.45
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
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 [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate?

The IUPAC name of [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate (CID 6607164) is [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate.

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

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

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

The InChIKey is WWLUBSGNBRGDIZ-HWXYTADMSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-5-7-14-23(30)33-24(19-12-9-8-10-13-19)21(17-32-4)27-25(31)20(11-6-2)15-22(29)26-18(3)16-28/h5-6,8-10,12-13,18,20-21,24,28H,1-2,7,11,14-17H2,3-4H3,(H,26,29)(H,27,31)/t18-,20-,21+,24+/m1/s1.

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

[(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate has a molecular weight of 460.57 g/mol, XLogP of 2.45, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate is sourced from PubChem (CID 6607164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).