9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

C33H49F3N4O7S — CID 142792878

IUPAC9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
SMILESCC(C)(C)N(C[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)OCCCCCCCCCN1CCC2(CC1)CN(C(=O)C(F)(F)F)CCO2
InChIInChI=1S/C33H49F3N4O7S/c1-31(2,3)40(21-25(42)23-11-12-24(41)26-27(23)48-29(44)37-26)30(45)46-19-10-8-6-4-5-7-9-15-38-16-13-32(14-17-38)22-39(18-20-47-32)28(43)33(34,35)36/h11-12,25,41-42H,4-10,13-22H2,1-3H3,(H,37,44)/t25-/m0/s1
InChIKeyWQUUFSBEEGTTGY-VWLOTQADSA-N
MW702.84 g/mol
LogP5.55
Rot. Bonds13

About 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (PubChem CID 142792878) has the molecular formula C33H49F3N4O7S and a molecular weight of 702.84 g/mol. Its IUPAC name is 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.

Molecular Properties

Compound Name9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
PubChem CID142792878
Molecular FormulaC33H49F3N4O7S
Molecular Weight702.84 g/mol
Exact Mass702.33
IUPAC Name9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
SMILESCC(C)(C)N(C[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)OCCCCCCCCCN1CCC2(CC1)CN(C(=O)C(F)(F)F)CCO2
InChIInChI=1S/C33H49F3N4O7S/c1-31(2,3)40(21-25(42)23-11-12-24(41)26-27(23)48-29(44)37-26)30(45)46-19-10-8-6-4-5-7-9-15-38-16-13-32(14-17-38)22-39(18-20-47-32)28(43)33(34,35)36/h11-12,25,41-42H,4-10,13-22H2,1-3H3,(H,37,44)/t25-/m0/s1
InChIKeyWQUUFSBEEGTTGY-VWLOTQADSA-N
XLogP5.55
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The IUPAC name of 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (CID 142792878) is 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.
What is the SMILES notation for 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The canonical SMILES for 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is CC(C)(C)N(C[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)OCCCCCCCCCN1CCC2(CC1)CN(C(=O)C(F)(F)F)CCO2.
What is the InChIKey of 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The InChIKey is WQUUFSBEEGTTGY-VWLOTQADSA-N. The full InChI is InChI=1S/C33H49F3N4O7S/c1-31(2,3)40(21-25(42)23-11-12-24(41)26-27(23)48-29(44)37-26)30(45)46-19-10-8-6-4-5-7-9-15-38-16-13-32(14-17-38)22-39(18-20-47-32)28(43)33(34,35)36/h11-12,25,41-42H,4-10,13-22H2,1-3H3,(H,37,44)/t25-/m0/s1.
What are the key properties of 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate has a molecular weight of 702.84 g/mol, XLogP of 5.55, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl N-tert-butyl-N-[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is sourced from PubChem (CID 142792878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).