2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C42H65F3N14O18S2 — CID 171324712

About 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324712) has the molecular formula C42H65F3N14O18S2 and a molecular weight of 1175.19 g/mol. Its IUPAC name is 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171324712
• Molecular Formula: C42H65F3N14O18S2
• Molecular Weight: 1175.19 g/mol
• Exact Mass: 1174.40
• IUPAC Name: 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(N)C(=O)NC1CSSCC(C(=O)NCC(=O)O)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H64N14O16S2.C2HF3O2/c1-19(42)31(61)52-28-17-72-71-16-27(32(62)44-11-30(59)60)53-34(64)22(9-20-10-43-18-45-20)47-33(63)21(5-2-3-7-41)46-35(65)25(14-57)50-39(69)29-6-4-8-54(29)40(70)26(15-58)51-37(67)24(13-56)48-36(66)23(12-55)49-38(28)68;3-2(4,5)1(6)7/h10,18-19,21-29,55-58H,2-9,11-17,41-42H2,1H3,(H,43,45)(H,44,62)(H,46,65)(H,47,63)(H,48,66)(H,49,68)(H,50,69)(H,51,67)(H,52,61)(H,53,64)(H,59,60);(H,6,7)
• InChIKey: OMSNUEWZHMHCHK-UHFFFAOYSA-N
• XLogP: -8.50
• TPSA: 518.45 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.19
LogP ≤ 5	-8.50
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 171324712) is 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is CC(N)C(=O)NC1CSSCC(C(=O)NCC(=O)O)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OMSNUEWZHMHCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N14O16S2.C2HF3O2/c1-19(42)31(61)52-28-17-72-71-16-27(32(62)44-11-30(59)60)53-34(64)22(9-20-10-43-18-45-20)47-33(63)21(5-2-3-7-41)46-35(65)25(14-57)50-39(69)29-6-4-8-54(29)40(70)26(15-58)51-37(67)24(13-56)48-36(66)23(12-55)49-38(28)68;3-2(4,5)1(6)7/h10,18-19,21-29,55-58H,2-9,11-17,41-42H2,1H3,(H,43,45)(H,44,62)(H,46,65)(H,47,63)(H,48,66)(H,49,68)(H,50,69)(H,51,67)(H,52,61)(H,53,64)(H,59,60);(H,6,7).

What are the key properties of 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1175.19 g/mol, XLogP of -8.50, 15 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[23-(4-aminobutyl)-12-(2-aminopropanoylamino)-3,6,9,26-tetrakis(hydroxymethyl)-20-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22,25,28-octaoxo-14,15-dithia-1,4,7,10,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).