benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate

C31H41N3O6 — CID 6606541

About benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate

benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate (PubChem CID 6606541) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate
• PubChem CID: 6606541
• Molecular Formula: C31H41N3O6
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.30
• IUPAC Name: benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate
• SMILES: C=CCC(CC(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)N[C@H](CO)CCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H41N3O6/c1-2-10-25(18-29(37)34-19-26-14-7-6-13-24(26)17-28(34)21-36)30(38)33-27(20-35)15-8-9-16-32-31(39)40-22-23-11-4-3-5-12-23/h2-7,11-14,25,27-28,35-36H,1,8-10,15-22H2,(H,32,39)(H,33,38)/t25?,27-,28-/m0/s1
• InChIKey: QIQCGQADJYZXOD-UXXOXOCRSA-N
• XLogP: 3.09
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
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 benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate (CID 6606541) is benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate is C=CCC(CC(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)N[C@H](CO)CCCCNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate?

The InChIKey is QIQCGQADJYZXOD-UXXOXOCRSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-2-10-25(18-29(37)34-19-26-14-7-6-13-24(26)17-28(34)21-36)30(38)33-27(20-35)15-8-9-16-32-31(39)40-22-23-11-4-3-5-12-23/h2-7,11-14,25,27-28,35-36H,1,8-10,15-22H2,(H,32,39)(H,33,38)/t25?,27-,28-/m0/s1.

What are the key properties of benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate?

benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate has a molecular weight of 551.68 g/mol, XLogP of 3.09, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate is sourced from PubChem (CID 6606541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).