(3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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

C36H47N5O9S — CID 88971390

IUPAC(3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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
SMILESC=CC1CC1(NC(=O)C1C[C@@H]2CN1C(=O)C(C(C)(C)C)NC(=O)OCCCCC(OC)c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H47N5O9S/c1-6-23-19-36(23,33(44)40-51(46,47)25-12-13-25)39-30(42)27-18-24-20-41(27)32(43)29(35(2,3)4)38-34(45)49-16-8-7-9-28(48-5)22-11-10-21-14-15-37-31(50-24)26(21)17-22/h6,10-11,14-15,17,23-25,27-29H,1,7-9,12-13,16,18-20H2,2-5H3,(H,38,45)(H,39,42)(H,40,44)/t23?,24-,27?,28?,29?,36?/m1/s1
InChIKeyJRIYHBQZKRMNQI-UXNHKNSHSA-N
MW725.87 g/mol
LogP3.26
Rot. Bonds7

About (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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

(3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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 (PubChem CID 88971390) has the molecular formula C36H47N5O9S and a molecular weight of 725.87 g/mol. Its IUPAC name is (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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.

Molecular Properties

Compound Name(3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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
PubChem CID88971390
Molecular FormulaC36H47N5O9S
Molecular Weight725.87 g/mol
Exact Mass725.31
IUPAC Name(3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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
SMILESC=CC1CC1(NC(=O)C1C[C@@H]2CN1C(=O)C(C(C)(C)C)NC(=O)OCCCCC(OC)c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H47N5O9S/c1-6-23-19-36(23,33(44)40-51(46,47)25-12-13-25)39-30(42)27-18-24-20-41(27)32(43)29(35(2,3)4)38-34(45)49-16-8-7-9-28(48-5)22-11-10-21-14-15-37-31(50-24)26(21)17-22/h6,10-11,14-15,17,23-25,27-29H,1,7-9,12-13,16,18-20H2,2-5H3,(H,38,45)(H,39,42)(H,40,44)/t23?,24-,27?,28?,29?,36?/m1/s1
InChIKeyJRIYHBQZKRMNQI-UXNHKNSHSA-N
XLogP3.26
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.87
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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 with MolForge

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Related Compounds

(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 24816429
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-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 53321370
(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
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methylsulfonyl-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 53320065
(1R,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxamide
CID 130348034
(13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide
CID 89391017
(3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
CID 58128253
(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,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide
CID 147157013
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-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 53325339
(3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 53318793
(1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide
CID 130347920

Frequently Asked Questions

What is the IUPAC name of (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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?
The IUPAC name of (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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 88971390) is (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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.
What is the SMILES notation for (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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?
The canonical SMILES for (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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 is C=CC1CC1(NC(=O)C1C[C@@H]2CN1C(=O)C(C(C)(C)C)NC(=O)OCCCCC(OC)c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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?
The InChIKey is JRIYHBQZKRMNQI-UXNHKNSHSA-N. The full InChI is InChI=1S/C36H47N5O9S/c1-6-23-19-36(23,33(44)40-51(46,47)25-12-13-25)39-30(42)27-18-24-20-41(27)32(43)29(35(2,3)4)38-34(45)49-16-8-7-9-28(48-5)22-11-10-21-14-15-37-31(50-24)26(21)17-22/h6,10-11,14-15,17,23-25,27-29H,1,7-9,12-13,16,18-20H2,2-5H3,(H,38,45)(H,39,42)(H,40,44)/t23?,24-,27?,28?,29?,36?/m1/s1.
What are the key properties of (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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?
(3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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 has a molecular weight of 725.87 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-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 is sourced from PubChem (CID 88971390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).