Pasireotide TFA salt

C₆₀H₆₇F₃N₁₀O₁₁ — CID 169445356

About Pasireotide TFA salt

Pasireotide TFA salt (PubChem CID 169445356) has the molecular formula C₆₀H₆₇F₃N₁₀O₁₁ and a molecular weight of 1161.25 g/mol. Its IUPAC name is [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: Pasireotide TFA salt
• PubChem CID: 169445356
• Molecular Formula: C₆₀H₆₇F₃N₁₀O₁₁
• Molecular Weight: 1161.25 g/mol
• Exact Mass: 1160.49
• IUPAC Name: [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;2,2,2-trifluoroacetic acid
• SMILES: NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C58H66N10O9.C2HF3O2/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;3-2(4,5)1(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);(H,6,7)/t43-,46+,47+,48-,49+,50+,51+;/m1./s1
• InChIKey: REVVFYZEISKUMT-QKXVGOHISA-N
• XLogP: 4.00
• TPSA: 318.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.25
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Pasireotide TFA salt?

The IUPAC name of Pasireotide TFA salt (CID 169445356) is [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for Pasireotide TFA salt?

The canonical SMILES for Pasireotide TFA salt is NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of Pasireotide TFA salt?

The InChIKey is REVVFYZEISKUMT-QKXVGOHISA-N. The full InChI is InChI=1S/C58H66N10O9.C2HF3O2/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;3-2(4,5)1(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);(H,6,7)/t43-,46+,47+,48-,49+,50+,51+;/m1./s1.

What are the key properties of Pasireotide TFA salt?

Pasireotide TFA salt has a molecular weight of 1161.25 g/mol, XLogP of 4.00, 17 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Pasireotide TFA salt is sourced from PubChem (CID 169445356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169445356 — identifiers, structure, computed properties (public domain)

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