(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C36H44F3N5O8S — CID 53326589

IUPAC(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(C(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H44F3N5O8S/c1-5-21-18-35(21,32(47)43-53(49,50)23-10-11-23)42-29(45)27-17-22-19-44(27)31(46)28(34(2,3)4)41-33(48)51-14-8-6-7-9-20-15-25-24(12-13-40-30(25)52-22)26(16-20)36(37,38)39/h5,12-13,15-16,21-23,27-28H,1,6-11,14,17-19H2,2-4H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,27+,28-,35-/m1/s1
InChIKeyWNKYVOUPYQMLTD-NTFCQENTSA-N
MW763.84 g/mol
LogP4.14
Rot. Bonds6

About (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 53326589) has the molecular formula C36H44F3N5O8S and a molecular weight of 763.84 g/mol. Its IUPAC name is (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
PubChem CID53326589
Molecular FormulaC36H44F3N5O8S
Molecular Weight763.84 g/mol
Exact Mass763.29
IUPAC Name(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(C(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H44F3N5O8S/c1-5-21-18-35(21,32(47)43-53(49,50)23-10-11-23)42-29(45)27-17-22-19-44(27)31(46)28(34(2,3)4)41-33(48)51-14-8-6-7-9-20-15-25-24(12-13-40-30(25)52-22)26(16-20)36(37,38)39/h5,12-13,15-16,21-23,27-28H,1,6-11,14,17-19H2,2-4H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,27+,28-,35-/m1/s1
InChIKeyWNKYVOUPYQMLTD-NTFCQENTSA-N
XLogP4.14
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.84
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
The IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 53326589) is (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(C(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
The InChIKey is WNKYVOUPYQMLTD-NTFCQENTSA-N. The full InChI is InChI=1S/C36H44F3N5O8S/c1-5-21-18-35(21,32(47)43-53(49,50)23-10-11-23)42-29(45)27-17-22-19-44(27)31(46)28(34(2,3)4)41-33(48)51-14-8-6-7-9-20-15-25-24(12-13-40-30(25)52-22)26(16-20)36(37,38)39/h5,12-13,15-16,21-23,27-28H,1,6-11,14,17-19H2,2-4H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,27+,28-,35-/m1/s1.
What are the key properties of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 763.84 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-19-(trifluoromethyl)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 53326589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).