4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

C51H54F12N8O13S — CID 174107728

About 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 174107728) has the molecular formula C51H54F12N8O13S and a molecular weight of 1247.08 g/mol. Its IUPAC name is 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 174107728
• Molecular Formula: C51H54F12N8O13S
• Molecular Weight: 1247.08 g/mol
• Exact Mass: 1246.33
• IUPAC Name: 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2cccc(-c3ccc(C(=O)O)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H50N8O5S.4C2HF3O2/c1-51-37(23-30-25-47-34-12-3-2-10-32(30)34)40(53)49-26-33-31(27-16-18-28(19-17-27)43(55)56)11-6-15-38(33)57-41-29(9-8-22-46-41)24-48-35(14-7-21-45)39(52)50-36(42(51)54)13-4-5-20-44;4*3-2(4,5)1(6)7/h2-3,6,8-12,15-19,22,25,35-37,47-48H,4-5,7,13-14,20-21,23-24,26,44-45H2,1H3,(H,49,53)(H,50,52)(H,55,56);4*(H,6,7)/t35-,36-,37-;;;;/m0..../s1
• InChIKey: STZOHYVNUAPSLO-GZIMXGHQSA-N
• XLogP: 7.12
• TPSA: 357.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.08
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 174107728) is 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) is CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2cccc(-c3ccc(C(=O)O)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is STZOHYVNUAPSLO-GZIMXGHQSA-N. The full InChI is InChI=1S/C43H50N8O5S.4C2HF3O2/c1-51-37(23-30-25-47-34-12-3-2-10-32(30)34)40(53)49-26-33-31(27-16-18-28(19-17-27)43(55)56)11-6-15-38(33)57-41-29(9-8-22-46-41)24-48-35(14-7-21-45)39(52)50-36(42(51)54)13-4-5-20-44;4*3-2(4,5)1(6)7/h2-3,6,8-12,15-19,22,25,35-37,47-48H,4-5,7,13-14,20-21,23-24,26,44-45H2,1H3,(H,49,53)(H,50,52)(H,55,56);4*(H,6,7)/t35-,36-,37-;;;;/m0..../s1.

What are the key properties of 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1247.08 g/mol, XLogP of 7.12, 11 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 174107728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).