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

C41H48N2O7 — CID 6606540

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

[(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate (PubChem CID 6606540) has the molecular formula C41H48N2O7 and a molecular weight of 680.84 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 6606540
• Molecular Formula: C41H48N2O7
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.35
• IUPAC Name: [(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H48N2O7/c1-3-5-8-21-34(23-30-16-9-6-10-17-30)40(47)50-29-37(41(48)49-28-31-18-11-7-12-19-31)42-39(46)33(15-4-2)25-38(45)43-26-35-22-14-13-20-32(35)24-36(43)27-44/h3-4,6-7,9-14,16-20,22,33-34,36-37,44H,1-2,5,8,15,21,23-29H2,(H,42,46)/t33?,34-,36+,37-/m1/s1
• InChIKey: JOTRBFOWUXOHCW-CZGJFLEESA-N
• XLogP: 5.50
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate (CID 6606540) is [(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate.

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

The canonical SMILES for [(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)OCc1ccccc1.

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

The InChIKey is JOTRBFOWUXOHCW-CZGJFLEESA-N. The full InChI is InChI=1S/C41H48N2O7/c1-3-5-8-21-34(23-30-16-9-6-10-17-30)40(47)50-29-37(41(48)49-28-31-18-11-7-12-19-31)42-39(46)33(15-4-2)25-38(45)43-26-35-22-14-13-20-32(35)24-36(43)27-44/h3-4,6-7,9-14,16-20,22,33-34,36-37,44H,1-2,5,8,15,21,23-29H2,(H,42,46)/t33?,34-,36+,37-/m1/s1.

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

[(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 680.84 g/mol, XLogP of 5.50, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6606540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).