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

C36H48N2O6 — CID 6607229

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

[(1S,2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate (PubChem CID 6607229) has the molecular formula C36H48N2O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 6607229
• Molecular Formula: C36H48N2O6
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.35
• IUPAC Name: [(1S,2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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)N1CCC[C@H]1CO
• InChI: InChI=1S/C36H48N2O6/c1-4-6-9-20-30(23-27-16-10-7-11-17-27)36(42)44-34(28-18-12-8-13-19-28)32(26-43-3)37-35(41)29(15-5-2)24-33(40)38-22-14-21-31(38)25-39/h4-5,7-8,10-13,16-19,29-32,34,39H,1-2,6,9,14-15,20-26H2,3H3,(H,37,41)/t29-,30-,31+,32+,34+/m1/s1
• InChIKey: CBQJUCUAMALDJB-KWXXMMNJSA-N
• XLogP: 5.18
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	5.18
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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate (CID 6607229) is [(1S,2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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)N1CCC[C@H]1CO.

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

The InChIKey is CBQJUCUAMALDJB-KWXXMMNJSA-N. The full InChI is InChI=1S/C36H48N2O6/c1-4-6-9-20-30(23-27-16-10-7-11-17-27)36(42)44-34(28-18-12-8-13-19-28)32(26-43-3)37-35(41)29(15-5-2)24-33(40)38-22-14-21-31(38)25-39/h4-5,7-8,10-13,16-19,29-32,34,39H,1-2,6,9,14-15,20-26H2,3H3,(H,37,41)/t29-,30-,31+,32+,34+/m1/s1.

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

[(1S,2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 604.79 g/mol, XLogP of 5.18, 19 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6607229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).