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

C44H53N3O7 — CID 4599626

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

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 4599626) has the molecular formula C44H53N3O7 and a molecular weight of 735.92 g/mol. Its IUPAC name is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 4599626
• Molecular Formula: C44H53N3O7
• Molecular Weight: 735.92 g/mol
• Exact Mass: 735.39
• IUPAC Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO)C(C)(C)C
• InChI: InChI=1S/C44H53N3O7/c1-6-8-22-38(45-43(52)54-27-37-35-20-13-11-18-33(35)34-19-12-14-21-36(34)37)42(51)53-28-39(44(3,4)5)46-41(50)30(15-7-2)24-40(49)47-25-31-17-10-9-16-29(31)23-32(47)26-48/h6-7,9-14,16-21,30,32,37-39,48H,1-2,8,15,22-28H2,3-5H3,(H,45,52)(H,46,50)
• InChIKey: YEUSIUGLCLVQRM-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.92
LogP ≤ 5	6.46
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 [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 4599626) is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

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

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

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

The InChIKey is YEUSIUGLCLVQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N3O7/c1-6-8-22-38(45-43(52)54-27-37-35-20-13-11-18-33(35)34-19-12-14-21-36(34)37)42(51)53-28-39(44(3,4)5)46-41(50)30(15-7-2)24-40(49)47-25-31-17-10-9-16-29(31)23-32(47)26-48/h6-7,9-14,16-21,30,32,37-39,48H,1-2,8,15,22-28H2,3-5H3,(H,45,52)(H,46,50).

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

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 735.92 g/mol, XLogP of 6.46, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 4599626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).