(5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide

C36H49N5O10S — CID 90778740

IUPAC(5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-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)OCCCCC=CCc1cc(ccc1OC)NC(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H49N5O10S/c1-6-23-20-36(23,32(44)40-52(47,48)26-14-15-26)39-30(42)27-19-25-21-41(27)31(43)29(35(2,3)4)38-33(45)50-17-11-9-7-8-10-12-22-18-24(37-34(46)51-25)13-16-28(22)49-5/h6,8,10,13,16,18,23,25-27,29H,1,7,9,11-12,14-15,17,19-21H2,2-5H3,(H,37,46)(H,38,45)(H,39,42)(H,40,44)/t23-,25-,27+,29-,36-/m1/s1
InChIKeyQRCCZLCKNAXPNM-ZIRDEBATSA-N
MW743.88 g/mol
LogP3.31
Rot. Bonds7

About (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide

(5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide (PubChem CID 90778740) has the molecular formula C36H49N5O10S and a molecular weight of 743.88 g/mol. Its IUPAC name is (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide.

Molecular Properties

Compound Name(5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide
PubChem CID90778740
Molecular FormulaC36H49N5O10S
Molecular Weight743.88 g/mol
Exact Mass743.32
IUPAC Name(5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-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)OCCCCC=CCc1cc(ccc1OC)NC(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H49N5O10S/c1-6-23-20-36(23,32(44)40-52(47,48)26-14-15-26)39-30(42)27-19-25-21-41(27)31(43)29(35(2,3)4)38-33(45)50-17-11-9-7-8-10-12-22-18-24(37-34(46)51-25)13-16-28(22)49-5/h6,8,10,13,16,18,23,25-27,29H,1,7,9,11-12,14-15,17,19-21H2,2-5H3,(H,37,46)(H,38,45)(H,39,42)(H,40,44)/t23-,25-,27+,29-,36-/m1/s1
InChIKeyQRCCZLCKNAXPNM-ZIRDEBATSA-N
XLogP3.31
TPSA198.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.88
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(5R,7S,10S,18Z)-10-tert-butyl-N-[(2R,3S)-1-(cyclopropylsulfonylamino)-2,3-dimethyl-1-oxopent-4-en-2-yl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide
CID 130347963
(5R,7S,10S)-10-tert-butyl-7-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),21,23-triene-22-carboxylic acid
CID 59287205
(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
(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
(1R,9E,19S,22S)-19-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-6,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
CID 59287087
(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
(6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide
CID 25143006
(1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide
CID 140548723
(12Z)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 69135797
(1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide
CID 42629127
(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,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 (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide?
The IUPAC name of (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide (CID 90778740) is (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide.
What is the SMILES notation for (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide?
The canonical SMILES for (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-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)OCCCCC=CCc1cc(ccc1OC)NC(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide?
The InChIKey is QRCCZLCKNAXPNM-ZIRDEBATSA-N. The full InChI is InChI=1S/C36H49N5O10S/c1-6-23-20-36(23,32(44)40-52(47,48)26-14-15-26)39-30(42)27-19-25-21-41(27)31(43)29(35(2,3)4)38-33(45)50-17-11-9-7-8-10-12-22-18-24(37-34(46)51-25)13-16-28(22)49-5/h6,8,10,13,16,18,23,25-27,29H,1,7,9,11-12,14-15,17,19-21H2,2-5H3,(H,37,46)(H,38,45)(H,39,42)(H,40,44)/t23-,25-,27+,29-,36-/m1/s1.
What are the key properties of (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide?
(5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide has a molecular weight of 743.88 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,10S)-10-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-3,9,12-trioxo-4,13-dioxa-2,8,11-triazatricyclo[19.3.1.15,8]hexacosa-1(25),18,21,23-tetraene-7-carboxamide is sourced from PubChem (CID 90778740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).