[2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate

C27H35N3O8 — CID 89027357

About [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate

[2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate (PubChem CID 89027357) has the molecular formula C27H35N3O8 and a molecular weight of 530.60 g/mol. Its IUPAC name is [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate.

Molecular Properties

• Compound Name: [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
• PubChem CID: 89027357
• Molecular Formula: C27H35N3O8
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.25
• IUPAC Name: [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
• SMILES: [2H]NC(=O)OCC1c2cc(NC(=O)COCCCOC)ccc2-c2ccc(NC(=O)COC(C)CCO)cc21
• InChI: InChI=1S/C27H35N3O8/c1-17(8-9-31)37-16-26(33)30-19-5-7-21-20-6-4-18(29-25(32)15-36-11-3-10-35-2)12-22(20)24(23(21)13-19)14-38-27(28)34/h4-7,12-13,17,24,31H,3,8-11,14-16H2,1-2H3,(H2,28,34)(H,29,32)(H,30,33)/i/hD
• InChIKey: FLFSHAWWENVRLY-DYCDLGHISA-N
• XLogP: 2.61
• TPSA: 158.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?

The IUPAC name of [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate (CID 89027357) is [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate.

What is the SMILES notation for [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?

The canonical SMILES for [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate is [2H]NC(=O)OCC1c2cc(NC(=O)COCCCOC)ccc2-c2ccc(NC(=O)COC(C)CCO)cc21.

What is the InChIKey of [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?

The InChIKey is FLFSHAWWENVRLY-DYCDLGHISA-N. The full InChI is InChI=1S/C27H35N3O8/c1-17(8-9-31)37-16-26(33)30-19-5-7-21-20-6-4-18(29-25(32)15-36-11-3-10-35-2)12-22(20)24(23(21)13-19)14-38-27(28)34/h4-7,12-13,17,24,31H,3,8-11,14-16H2,1-2H3,(H2,28,34)(H,29,32)(H,30,33)/i/hD.

What are the key properties of [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?

[2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate has a molecular weight of 530.60 g/mol, XLogP of 2.61, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-deuteriocarbamate is sourced from PubChem (CID 89027357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).