[7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C38H40F7N5O7S2 — CID 87343088

IUPAC[7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)c4F)CC3)C2)cs1
InChIInChI=1S/C38H40F7N5O7S2/c1-21(2)16-28-47-25(19-58-28)32(51)50-14-15-55-36(20-50)9-12-49(13-10-36)18-23-5-3-4-22(29(23)39)8-11-46-17-27(57-34(53)38(43,44)45)24-6-7-26(56-33(52)37(40,41)42)30-31(24)59-35(54)48-30/h3-7,19,21,27,46H,8-18,20H2,1-2H3,(H,48,54)/t27-/m0/s1
InChIKeyFMKIIUKRLWXBGG-MHZLTWQESA-N
MW875.89 g/mol
LogP6.34
Rot. Bonds13

About [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

[7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 87343088) has the molecular formula C38H40F7N5O7S2 and a molecular weight of 875.89 g/mol. Its IUPAC name is [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID87343088
Molecular FormulaC38H40F7N5O7S2
Molecular Weight875.89 g/mol
Exact Mass875.23
IUPAC Name[7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)c4F)CC3)C2)cs1
InChIInChI=1S/C38H40F7N5O7S2/c1-21(2)16-28-47-25(19-58-28)32(51)50-14-15-55-36(20-50)9-12-49(13-10-36)18-23-5-3-4-22(29(23)39)8-11-46-17-27(57-34(53)38(43,44)45)24-6-7-26(56-33(52)37(40,41)42)30-31(24)59-35(54)48-30/h3-7,19,21,27,46H,8-18,20H2,1-2H3,(H,48,54)/t27-/m0/s1
InChIKeyFMKIIUKRLWXBGG-MHZLTWQESA-N
XLogP6.34
TPSA143.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.89
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 87343088) is [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is CC(C)Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)c4F)CC3)C2)cs1.
What is the InChIKey of [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is FMKIIUKRLWXBGG-MHZLTWQESA-N. The full InChI is InChI=1S/C38H40F7N5O7S2/c1-21(2)16-28-47-25(19-58-28)32(51)50-14-15-55-36(20-50)9-12-49(13-10-36)18-23-5-3-4-22(29(23)39)8-11-46-17-27(57-34(53)38(43,44)45)24-6-7-26(56-33(52)37(40,41)42)30-31(24)59-35(54)48-30/h3-7,19,21,27,46H,8-18,20H2,1-2H3,(H,48,54)/t27-/m0/s1.
What are the key properties of [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
[7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 875.89 g/mol, XLogP of 6.34, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R)-2-[2-[2-fluoro-3-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87343088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).