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

C37H49N5O8S — CID 53320064

IUPAC(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-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(CC)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H49N5O8S/c1-6-23-17-22-11-9-8-10-16-49-35(46)39-30(36(3,4)5)33(44)42-21-25(50-32-28(18-22)27(23)14-15-38-32)19-29(42)31(43)40-37(20-24(37)7-2)34(45)41-51(47,48)26-12-13-26/h7,14-15,17-18,24-26,29-30H,2,6,8-13,16,19-21H2,1,3-5H3,(H,39,46)(H,40,43)(H,41,45)/t24-,25-,29+,30-,37-/m1/s1
InChIKeyFGIXYDZOVYJKAX-ZTPSZTRGSA-N
MW723.89 g/mol
LogP3.68
Rot. Bonds7

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

(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide (PubChem CID 53320064) has the molecular formula C37H49N5O8S and a molecular weight of 723.89 g/mol. Its IUPAC name is (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide
PubChem CID53320064
Molecular FormulaC37H49N5O8S
Molecular Weight723.89 g/mol
Exact Mass723.33
IUPAC Name(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-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(CC)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H49N5O8S/c1-6-23-17-22-11-9-8-10-16-49-35(46)39-30(36(3,4)5)33(44)42-21-25(50-32-28(18-22)27(23)14-15-38-32)19-29(42)31(43)40-37(20-24(37)7-2)34(45)41-51(47,48)26-12-13-26/h7,14-15,17-18,24-26,29-30H,2,6,8-13,16,19-21H2,1,3-5H3,(H,39,46)(H,40,43)(H,41,45)/t24-,25-,29+,30-,37-/m1/s1
InChIKeyFGIXYDZOVYJKAX-ZTPSZTRGSA-N
XLogP3.68
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.89
LogP ≤ 53.68
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]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide?
The IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide (CID 53320064) is (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-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(CC)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]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide?
The InChIKey is FGIXYDZOVYJKAX-ZTPSZTRGSA-N. The full InChI is InChI=1S/C37H49N5O8S/c1-6-23-17-22-11-9-8-10-16-49-35(46)39-30(36(3,4)5)33(44)42-21-25(50-32-28(18-22)27(23)14-15-38-32)19-29(42)31(43)40-37(20-24(37)7-2)34(45)41-51(47,48)26-12-13-26/h7,14-15,17-18,24-26,29-30H,2,6,8-13,16,19-21H2,1,3-5H3,(H,39,46)(H,40,43)(H,41,45)/t24-,25-,29+,30-,37-/m1/s1.
What are the key properties of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide?
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide has a molecular weight of 723.89 g/mol, XLogP of 3.68, 7 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]-19-ethyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide is sourced from PubChem (CID 53320064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).