trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid

C26H35F3N6O6 — CID 25112637

About trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid

trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid (PubChem CID 25112637) has the molecular formula C26H35F3N6O6 and a molecular weight of 584.60 g/mol. Its IUPAC name is trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid
• PubChem CID: 25112637
• Molecular Formula: C26H35F3N6O6
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.26
• IUPAC Name: trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid
• SMILES: NCCCC[C@H]1CC(=O)NCCC(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34N6O4.C2HF3O2/c25-10-4-3-5-17-14-23(33)27-11-8-21(31)26-12-9-22(32)30-20(24(34)29-17)13-16-15-28-19-7-2-1-6-18(16)19;3-2(4,5)1(6)7/h1-2,6-7,15,17,20,28H,3-5,8-14,25H2,(H,26,31)(H,27,33)(H,29,34)(H,30,32);(H,6,7)/t17-,20+;/m0./s1
• InChIKey: RICRQWPJKKUXGQ-YFUYRHFLSA-N
• XLogP: 0.86
• TPSA: 195.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid?

The IUPAC name of trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid (CID 25112637) is trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid?

The canonical SMILES for trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid is NCCCC[C@H]1CC(=O)NCCC(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1.O=C(O)C(F)(F)F.

What is the InChIKey of trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid?

The InChIKey is RICRQWPJKKUXGQ-YFUYRHFLSA-N. The full InChI is InChI=1S/C24H34N6O4.C2HF3O2/c25-10-4-3-5-17-14-23(33)27-11-8-21(31)26-12-9-22(32)30-20(24(34)29-17)13-16-15-28-19-7-2-1-6-18(16)19;3-2(4,5)1(6)7/h1-2,6-7,15,17,20,28H,3-5,8-14,25H2,(H,26,31)(H,27,33)(H,29,34)(H,30,32);(H,6,7)/t17-,20+;/m0./s1.

What are the key properties of trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid?

trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid has a molecular weight of 584.60 g/mol, XLogP of 0.86, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3R,15S)-15-(4-aminobutyl)-3-(1H-indol-3-ylmethyl)-1,4,8,12-tetrazacyclopentadecane-2,5,9,13-tetrone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25112637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).