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

C32H38F6N4O10S3 — CID 155522880

IUPAC2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37F3N4O8S3.C2HF3O2/c31-22-18-24(33)23(32)15-19(22)14-20(34)16-28(39)37-30(7-11-47(40,41)12-8-30)29-36-25-6-5-21(17-26(25)46-29)45-10-3-1-2-4-27(38)35-9-13-48(42,43)44;3-2(4,5)1(6)7/h5-6,15,17-18,20H,1-4,7-14,16,34H2,(H,35,38)(H,37,39)(H,42,43,44);(H,6,7)/t20-;/m1./s1
InChIKeyQJVCRIVHERIGND-VEIFNGETSA-N
MW848.86 g/mol
LogP3.77
Rot. Bonds16

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

2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 155522880) has the molecular formula C32H38F6N4O10S3 and a molecular weight of 848.86 g/mol. Its IUPAC name is 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID155522880
Molecular FormulaC32H38F6N4O10S3
Molecular Weight848.86 g/mol
Exact Mass848.17
IUPAC Name2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37F3N4O8S3.C2HF3O2/c31-22-18-24(33)23(32)15-19(22)14-20(34)16-28(39)37-30(7-11-47(40,41)12-8-30)29-36-25-6-5-21(17-26(25)46-29)45-10-3-1-2-4-27(38)35-9-13-48(42,43)44;3-2(4,5)1(6)7/h5-6,15,17-18,20H,1-4,7-14,16,34H2,(H,35,38)(H,37,39)(H,42,43,44);(H,6,7)/t20-;/m1./s1
InChIKeyQJVCRIVHERIGND-VEIFNGETSA-N
XLogP3.77
TPSA232.15 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.86
LogP ≤ 53.77
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-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid (CID 155522880) is 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid is N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCC(=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-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QJVCRIVHERIGND-VEIFNGETSA-N. The full InChI is InChI=1S/C30H37F3N4O8S3.C2HF3O2/c31-22-18-24(33)23(32)15-19(22)14-20(34)16-28(39)37-30(7-11-47(40,41)12-8-30)29-36-25-6-5-21(17-26(25)46-29)45-10-3-1-2-4-27(38)35-9-13-48(42,43)44;3-2(4,5)1(6)7/h5-6,15,17-18,20H,1-4,7-14,16,34H2,(H,35,38)(H,37,39)(H,42,43,44);(H,6,7)/t20-;/m1./s1.
What are the key properties of 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid?
2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 848.86 g/mol, XLogP of 3.77, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155522880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).