[(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] hept-6-enoate

C34H44N2O6 — CID 6607248

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] hept-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] hept-6-enoate (PubChem CID 6607248) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 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] hept-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] hept-6-enoate
• PubChem CID: 6607248
• Molecular Formula: C34H44N2O6
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.32
• 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] hept-6-enoate
• SMILES: C=CCCCCC(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2C[C@H]1CO
• InChI: InChI=1S/C34H44N2O6/c1-4-6-7-11-19-32(39)42-33(25-15-9-8-10-16-25)30(24-41-3)35-34(40)27(14-5-2)21-31(38)36-22-28-18-13-12-17-26(28)20-29(36)23-37/h4-5,8-10,12-13,15-18,27,29-30,33,37H,1-2,6-7,11,14,19-24H2,3H3,(H,35,40)/t27?,29-,30-,33-/m0/s1
• InChIKey: DUJWYHIJMOUKPE-UAHUBJDISA-N
• XLogP: 4.68
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	4.68
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] hept-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] hept-6-enoate (CID 6607248) 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] hept-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] hept-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] hept-6-enoate is C=CCCCCC(=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] hept-6-enoate?

The InChIKey is DUJWYHIJMOUKPE-UAHUBJDISA-N. The full InChI is InChI=1S/C34H44N2O6/c1-4-6-7-11-19-32(39)42-33(25-15-9-8-10-16-25)30(24-41-3)35-34(40)27(14-5-2)21-31(38)36-22-28-18-13-12-17-26(28)20-29(36)23-37/h4-5,8-10,12-13,15-18,27,29-30,33,37H,1-2,6-7,11,14,19-24H2,3H3,(H,35,40)/t27?,29-,30-,33-/m0/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] hept-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] hept-6-enoate has a molecular weight of 576.73 g/mol, XLogP of 4.68, 17 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] hept-6-enoate is sourced from PubChem (CID 6607248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).