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

C39H59N5O9S — CID 123307576

IUPAC9-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
SMILESC=CC=C1CCCCC(C)(C)COC(=O)NC(C(C)(C)C)C(=O)N2CC(CC2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2CC)OC(=O)N2CC(C)=C1C2
InChIInChI=1S/C39H59N5O9S/c1-9-13-25-14-11-12-17-38(7,8)23-52-35(48)40-31(37(4,5)6)33(46)44-21-27(53-36(49)43-20-24(3)29(25)22-43)18-30(44)32(45)41-39(19-26(39)10-2)34(47)42-54(50,51)28-15-16-28/h9,13,26-28,30-31H,1,10-12,14-23H2,2-8H3,(H,40,48)(H,41,45)(H,42,47)
InChIKeySHAURJFQFJQJBA-UHFFFAOYSA-N
MW773.99 g/mol
LogP4.47
Rot. Bonds7

About 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

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 (PubChem CID 123307576) has the molecular formula C39H59N5O9S and a molecular weight of 773.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID123307576
Molecular FormulaC39H59N5O9S
Molecular Weight773.99 g/mol
Exact Mass773.40
IUPAC Name9-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
SMILESC=CC=C1CCCCC(C)(C)COC(=O)NC(C(C)(C)C)C(=O)N2CC(CC2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2CC)OC(=O)N2CC(C)=C1C2
InChIInChI=1S/C39H59N5O9S/c1-9-13-25-14-11-12-17-38(7,8)23-52-35(48)40-31(37(4,5)6)33(46)44-21-27(53-36(49)43-20-24(3)29(25)22-43)18-30(44)32(45)41-39(19-26(39)10-2)34(47)42-54(50,51)28-15-16-28/h9,13,26-28,30-31H,1,10-12,14-23H2,2-8H3,(H,40,48)(H,41,45)(H,42,47)
InChIKeySHAURJFQFJQJBA-UHFFFAOYSA-N
XLogP4.47
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.99
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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-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
(1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-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
CID 59856498
(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
CID 70324074
(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,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide
CID 90297992
(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
(1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 170007871
(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
[(1S,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carbonyl]amino]-2-ethylcyclopropyl]-ethoxyphosphinic acid
CID 89002837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=C1CCCCC(C)(C)COC(=O)NC(C(C)(C)C)C(=O)N2CC(CC2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2CC)OC(=O)N2CC(C)=C1C2.
What is the InChIKey of 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?
The InChIKey is SHAURJFQFJQJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N5O9S/c1-9-13-25-14-11-12-17-38(7,8)23-52-35(48)40-31(37(4,5)6)33(46)44-21-27(53-36(49)43-20-24(3)29(25)22-43)18-30(44)32(45)41-39(19-26(39)10-2)34(47)42-54(50,51)28-15-16-28/h9,13,26-28,30-31H,1,10-12,14-23H2,2-8H3,(H,40,48)(H,41,45)(H,42,47).
What are the key properties of 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?
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 has a molecular weight of 773.99 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123307576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).