[3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C47H57N3O7 — CID 4194811

About [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 4194811) has the molecular formula C47H57N3O7 and a molecular weight of 775.99 g/mol. Its IUPAC name is [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 4194811
• Molecular Formula: C47H57N3O7
• Molecular Weight: 775.99 g/mol
• Exact Mass: 775.42
• IUPAC Name: [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(CC1CCCCC1)NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO
• InChI: InChI=1S/C47H57N3O7/c1-3-5-24-43(49-47(55)57-31-42-40-22-13-11-20-38(40)39-21-12-14-23-41(39)42)46(54)56-30-36(25-32-16-7-6-8-17-32)48-45(53)34(15-4-2)27-44(52)50-28-35-19-10-9-18-33(35)26-37(50)29-51/h3-4,9-14,18-23,32,34,36-37,42-43,51H,1-2,5-8,15-17,24-31H2,(H,48,53)(H,49,55)
• InChIKey: PETKKOPWKMBZPS-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.99
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 4194811) is [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

What is the SMILES notation for [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(CC1CCCCC1)NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO.

What is the InChIKey of [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is PETKKOPWKMBZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N3O7/c1-3-5-24-43(49-47(55)57-31-42-40-22-13-11-20-38(40)39-21-12-14-23-41(39)42)46(54)56-30-36(25-32-16-7-6-8-17-32)48-45(53)34(15-4-2)27-44(52)50-28-35-19-10-9-18-33(35)26-37(50)29-51/h3-4,9-14,18-23,32,34,36-37,42-43,51H,1-2,5-8,15-17,24-31H2,(H,48,53)(H,49,55).

What are the key properties of [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

[3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 775.99 g/mol, XLogP of 7.39, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyclohexyl-2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]propyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 4194811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).