2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid

C38H50F6N4O10S3 — CID 155517826

IUPAC2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCCCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C36H49F3N4O8S3.C2HF3O2/c37-28-24-30(39)29(38)21-25(28)20-26(40)22-34(45)43-36(13-17-53(46,47)18-14-36)35-42-31-12-11-27(23-32(31)52-35)51-16-9-7-5-3-1-2-4-6-8-10-33(44)41-15-19-54(48,49)50;3-2(4,5)1(6)7/h11-12,21,23-24,26H,1-10,13-20,22,40H2,(H,41,44)(H,43,45)(H,48,49,50);(H,6,7)/t26-;/m1./s1
InChIKeyXSZRZZUMTNSTSS-UFTMZEDQSA-N
MW933.02 g/mol
LogP6.11
Rot. Bonds22

About 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid

2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 155517826) has the molecular formula C38H50F6N4O10S3 and a molecular weight of 933.02 g/mol. Its IUPAC name is 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID155517826
Molecular FormulaC38H50F6N4O10S3
Molecular Weight933.02 g/mol
Exact Mass932.26
IUPAC Name2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCCCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C36H49F3N4O8S3.C2HF3O2/c37-28-24-30(39)29(38)21-25(28)20-26(40)22-34(45)43-36(13-17-53(46,47)18-14-36)35-42-31-12-11-27(23-32(31)52-35)51-16-9-7-5-3-1-2-4-6-8-10-33(44)41-15-19-54(48,49)50;3-2(4,5)1(6)7/h11-12,21,23-24,26H,1-10,13-20,22,40H2,(H,41,44)(H,43,45)(H,48,49,50);(H,6,7)/t26-;/m1./s1
InChIKeyXSZRZZUMTNSTSS-UFTMZEDQSA-N
XLogP6.11
TPSA232.15 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.02
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid (CID 155517826) is 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid is N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCCCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XSZRZZUMTNSTSS-UFTMZEDQSA-N. The full InChI is InChI=1S/C36H49F3N4O8S3.C2HF3O2/c37-28-24-30(39)29(38)21-25(28)20-26(40)22-34(45)43-36(13-17-53(46,47)18-14-36)35-42-31-12-11-27(23-32(31)52-35)51-16-9-7-5-3-1-2-4-6-8-10-33(44)41-15-19-54(48,49)50;3-2(4,5)1(6)7/h11-12,21,23-24,26H,1-10,13-20,22,40H2,(H,41,44)(H,43,45)(H,48,49,50);(H,6,7)/t26-;/m1./s1.
What are the key properties of 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 933.02 g/mol, XLogP of 6.11, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155517826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).