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

C34H44N2O5 — CID 6605479

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

[(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate (PubChem CID 6605479) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 6605479
• Molecular Formula: C34H44N2O5
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.33
• IUPAC Name: [(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)O[C@@H](C)CNC(=O)C(CC=C)CC(=O)N1Cc2ccccc2C[C@H]1CO
• InChI: InChI=1S/C34H44N2O5/c1-4-6-8-17-29(19-26-14-9-7-10-15-26)34(40)41-25(3)22-35-33(39)28(13-5-2)21-32(38)36-23-30-18-12-11-16-27(30)20-31(36)24-37/h4-5,7,9-12,14-16,18,25,28-29,31,37H,1-2,6,8,13,17,19-24H2,3H3,(H,35,39)/t25-,28?,29+,31-/m0/s1
• InChIKey: OYVKRDLHGFXIDP-BFWLULERSA-N
• XLogP: 4.78
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate (CID 6605479) is [(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate.

What is the SMILES notation for [(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)O[C@@H](C)CNC(=O)C(CC=C)CC(=O)N1Cc2ccccc2C[C@H]1CO.

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

The InChIKey is OYVKRDLHGFXIDP-BFWLULERSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-4-6-8-17-29(19-26-14-9-7-10-15-26)34(40)41-25(3)22-35-33(39)28(13-5-2)21-32(38)36-23-30-18-12-11-16-27(30)20-31(36)24-37/h4-5,7,9-12,14-16,18,25,28-29,31,37H,1-2,6,8,13,17,19-24H2,3H3,(H,35,39)/t25-,28?,29+,31-/m0/s1.

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

[(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate has a molecular weight of 560.74 g/mol, XLogP of 4.78, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6605479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).