tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide

C44H75BrN4O6 — CID 158115885

About tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide

tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide (PubChem CID 158115885) has the molecular formula C44H75BrN4O6 and a molecular weight of 836.01 g/mol. Its IUPAC name is tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide
• PubChem CID: 158115885
• Molecular Formula: C44H75BrN4O6
• Molecular Weight: 836.01 g/mol
• Exact Mass: 834.49
• IUPAC Name: tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide
• SMILES: CC1=[N+](CCCCCC(=O)NCCCN(CCCCN(CCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CC(C)(C)C)c2ccccc2C1(C)C.[Br-]
• InChI: InChI=1S/C44H74N4O6.BrH/c1-34-44(11,12)35-23-15-16-24-36(35)48(34)32-18-13-14-25-37(49)45-27-22-31-46(38(50)33-41(2,3)4)28-20-21-30-47(40(52)54-43(8,9)10)29-19-17-26-39(51)53-42(5,6)7;/h15-16,23-24H,13-14,17-22,25-33H2,1-12H3;1H
• InChIKey: XZXLENVKTDCVGK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 108.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.01
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide?

The IUPAC name of tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide (CID 158115885) is tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide.

What is the SMILES notation for tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide?

The canonical SMILES for tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide is CC1=[N+](CCCCCC(=O)NCCCN(CCCCN(CCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CC(C)(C)C)c2ccccc2C1(C)C.[Br-].

What is the InChIKey of tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide?

The InChIKey is XZXLENVKTDCVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N4O6.BrH/c1-34-44(11,12)35-23-15-16-24-36(35)48(34)32-18-13-14-25-37(49)45-27-22-31-46(38(50)33-41(2,3)4)28-20-21-30-47(40(52)54-43(8,9)10)29-19-17-26-39(51)53-42(5,6)7;/h15-16,23-24H,13-14,17-22,25-33H2,1-12H3;1H.

What are the key properties of tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide?

tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide has a molecular weight of 836.01 g/mol, XLogP of 5.95, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide is sourced from PubChem (CID 158115885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).