(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide

C37H50N6O9S — CID 59287204

IUPAC(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide
SMILESCC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\C1=CC=CC3=NC(=NC13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H50N6O9S/c1-7-22-18-37(22,33(47)42-53(49,50)24-14-15-24)41-30(44)26-17-23-19-43(26)31(45)28(35(2,3)4)40-34(48)51-20-36(5,6)16-9-8-11-21-12-10-13-25-27(21)39-29(38-25)32(46)52-23/h8,10-13,22-24,26-28H,7,9,14-20H2,1-6H3,(H,40,48)(H,41,44)(H,42,47)/b11-8-/t22-,23+,26-,27?,28+,37+/m0/s1
InChIKeyVQUDKCFEHPSCRO-DNYACVHJSA-N
MW754.91 g/mol
LogP2.63
Rot. Bonds6

About (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide

(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide (PubChem CID 59287204) has the molecular formula C37H50N6O9S and a molecular weight of 754.91 g/mol. Its IUPAC name is (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide.

Molecular Properties

Compound Name(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide
PubChem CID59287204
Molecular FormulaC37H50N6O9S
Molecular Weight754.91 g/mol
Exact Mass754.34
IUPAC Name(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide
SMILESCC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\C1=CC=CC3=NC(=NC13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H50N6O9S/c1-7-22-18-37(22,33(47)42-53(49,50)24-14-15-24)41-30(44)26-17-23-19-43(26)31(45)28(35(2,3)4)40-34(48)51-20-36(5,6)16-9-8-11-21-12-10-13-25-27(21)39-29(38-25)32(46)52-23/h8,10-13,22-24,26-28H,7,9,14-20H2,1-6H3,(H,40,48)(H,41,44)(H,42,47)/b11-8-/t22-,23+,26-,27?,28+,37+/m0/s1
InChIKeyVQUDKCFEHPSCRO-DNYACVHJSA-N
XLogP2.63
TPSA202.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide with MolForge

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Related Compounds

(3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide
CID 42638937
9-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-14,14,21-trimethyl-2,8,11-trioxo-19-prop-2-enylidene-3,12-dioxa-1,7,10-triazatricyclo[18.2.1.14,7]tetracos-20-ene-6-carboxamide
CID 123307576
(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,7,20,23-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4(27),5,8,10,12-pentaene-24-carboxamide;bis((1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-20,23-diazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide);methane
CID 162032314
(6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(24),2(27),3,21(25),22-pentaene-8-carboxamide
CID 42629498
(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclobutane]-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclohexane]-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide;(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide;(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide
CID 159039161
(3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
CID 42638936
(1R,19S,22S)-19-tert-butyl-5-cyano-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxamide
CID 130348029
(3R,5S,8S,16E)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,21-trimethyl-7,10-dioxo-2,11-dioxa-6,9,19,29-tetrazapentacyclo[17.10.1.13,6.022,30.023,28]hentriaconta-1(29),16,20,22(30),23,25,27-heptaene-5-carboxamide
CID 25254748
(8S,11S)-11-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4,10,13,22-tetraoxo-5,14,21-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxamide
CID 71498998
(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
CID 68589701
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-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 88971181
(1R,22S,25S)-22-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide
CID 68587239

Frequently Asked Questions

What is the IUPAC name of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide?
The IUPAC name of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide (CID 59287204) is (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide.
What is the SMILES notation for (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide?
The canonical SMILES for (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide is CC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\C1=CC=CC3=NC(=NC13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide?
The InChIKey is VQUDKCFEHPSCRO-DNYACVHJSA-N. The full InChI is InChI=1S/C37H50N6O9S/c1-7-22-18-37(22,33(47)42-53(49,50)24-14-15-24)41-30(44)26-17-23-19-43(26)31(45)28(35(2,3)4)40-34(48)51-20-36(5,6)16-9-8-11-21-12-10-13-25-27(21)39-29(38-25)32(46)52-23/h8,10-13,22-24,26-28H,7,9,14-20H2,1-6H3,(H,40,48)(H,41,44)(H,42,47)/b11-8-/t22-,23+,26-,27?,28+,37+/m0/s1.
What are the key properties of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide?
(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide has a molecular weight of 754.91 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-5,20,23,27-tetrazatetracyclo[21.2.1.14,7.06,11]heptacosa-4,7(27),8,10,12-pentaene-24-carboxamide is sourced from PubChem (CID 59287204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).