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

C41H50N2O6 — CID 6607249

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

[(1S,2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate (PubChem CID 6607249) has the molecular formula C41H50N2O6 and a molecular weight of 666.86 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 6607249
• Molecular Formula: C41H50N2O6
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.37
• IUPAC Name: [(1S,2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-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(CC=C)CC(=O)N1Cc2ccccc2C[C@H]1CO
• InChI: InChI=1S/C41H50N2O6/c1-4-6-9-22-34(24-30-17-10-7-11-18-30)41(47)49-39(31-19-12-8-13-20-31)37(29-48-3)42-40(46)33(16-5-2)26-38(45)43-27-35-23-15-14-21-32(35)25-36(43)28-44/h4-5,7-8,10-15,17-21,23,33-34,36-37,39,44H,1-2,6,9,16,22,24-29H2,3H3,(H,42,46)/t33?,34-,36+,37+,39+/m1/s1
• InChIKey: MVSHNPUHXFXGGA-KDRCKZHSSA-N
• XLogP: 6.15
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	6.15
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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate (CID 6607249) is [(1S,2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-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(CC=C)CC(=O)N1Cc2ccccc2C[C@H]1CO.

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

The InChIKey is MVSHNPUHXFXGGA-KDRCKZHSSA-N. The full InChI is InChI=1S/C41H50N2O6/c1-4-6-9-22-34(24-30-17-10-7-11-18-30)41(47)49-39(31-19-12-8-13-20-31)37(29-48-3)42-40(46)33(16-5-2)26-38(45)43-27-35-23-15-14-21-32(35)25-36(43)28-44/h4-5,7-8,10-15,17-21,23,33-34,36-37,39,44H,1-2,6,9,16,22,24-29H2,3H3,(H,42,46)/t33?,34-,36+,37+,39+/m1/s1.

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

[(1S,2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 666.86 g/mol, XLogP of 6.15, 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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6607249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).