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

C32H42N2O6 — CID 135961069

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

[(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate (PubChem CID 135961069) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate
• PubChem CID: 135961069
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)N[C@H](C)CO)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@@H](CC=C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H42N2O6/c1-5-13-26(20-29(36)33-23(3)21-35)31(37)34-28(22-39-4)30(25-17-11-8-12-18-25)40-32(38)27(14-6-2)19-24-15-9-7-10-16-24/h5-12,15-18,23,26-28,30,35H,1-2,13-14,19-22H2,3-4H3,(H,33,36)(H,34,37)/t23-,26+,27+,28+,30+/m1/s1
• InChIKey: JEGDMMYAHOMDJQ-RTZVOMQCSA-N
• XLogP: 3.92
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.92
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-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate?

The IUPAC name of [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate (CID 135961069) is [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate.

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

The canonical SMILES for [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate is C=CC[C@@H](CC(=O)N[C@H](C)CO)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@@H](CC=C)Cc1ccccc1)c1ccccc1.

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

The InChIKey is JEGDMMYAHOMDJQ-RTZVOMQCSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-5-13-26(20-29(36)33-23(3)21-35)31(37)34-28(22-39-4)30(25-17-11-8-12-18-25)40-32(38)27(14-6-2)19-24-15-9-7-10-16-24/h5-12,15-18,23,26-28,30,35H,1-2,13-14,19-22H2,3-4H3,(H,33,36)(H,34,37)/t23-,26+,27+,28+,30+/m1/s1.

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

[(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate has a molecular weight of 550.70 g/mol, XLogP of 3.92, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 135961069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).