tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide

C46H58N4O10 — CID 161065257

About tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide

tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide (PubChem CID 161065257) has the molecular formula C46H58N4O10 and a molecular weight of 826.99 g/mol. Its IUPAC name is tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide
• PubChem CID: 161065257
• Molecular Formula: C46H58N4O10
• Molecular Weight: 826.99 g/mol
• Exact Mass: 826.42
• IUPAC Name: tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide
• SMILES: CCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)CC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21.O=C=O
• InChI: InChI=1S/C45H58N4O8.CO2/c1-7-54-26-27-55-25-23-46-43(52)33(20-21-42(51)57-45(2,3)4)29-35(50)22-24-49-34(28-32-14-8-13-19-41(32)49)30-47(5)48(6)44(53)56-31-40-38-17-11-9-15-36(38)37-16-10-12-18-39(37)40;2-1-3/h8-19,28,33,40H,7,20-27,29-31H2,1-6H3,(H,46,52);/t33-;/m1./s1
• InChIKey: UDYAVUFNTSIJLJ-MGDILKBHSA-N
• XLogP: 6.54
• TPSA: 162.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.99
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide?

The IUPAC name of tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide (CID 161065257) is tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide.

What is the SMILES notation for tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide?

The canonical SMILES for tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide is CCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)CC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21.O=C=O.

What is the InChIKey of tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide?

The InChIKey is UDYAVUFNTSIJLJ-MGDILKBHSA-N. The full InChI is InChI=1S/C45H58N4O8.CO2/c1-7-54-26-27-55-25-23-46-43(52)33(20-21-42(51)57-45(2,3)4)29-35(50)22-24-49-34(28-32-14-8-13-19-41(32)49)30-47(5)48(6)44(53)56-31-40-38-17-11-9-15-36(38)37-16-10-12-18-39(37)40;2-1-3/h8-19,28,33,40H,7,20-27,29-31H2,1-6H3,(H,46,52);/t33-;/m1./s1.

What are the key properties of tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide?

tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide has a molecular weight of 826.99 g/mol, XLogP of 6.54, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide is sourced from PubChem (CID 161065257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).