(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

C37H53N5O8S — CID 68587239

IUPAC(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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCC=Cc1ccccc1CCC(=O)N2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H53N5O8S/c1-5-26-22-37(26,34(46)41-51(48,49)28-17-18-28)40-32(44)29-21-27-23-42(29)33(45)31(36(2,3)4)39-35(47)50-20-12-8-6-7-9-13-24-14-10-11-15-25(24)16-19-30(43)38-27/h9-11,13-15,26-29,31H,5-8,12,16-23H2,1-4H3,(H,38,43)(H,39,47)(H,40,44)(H,41,46)/t26-,27-,29+,31-,37-/m1/s1
InChIKeyCQMRITIIKQVDHU-WQNHUHSBSA-N
MW727.92 g/mol
LogP3.33
Rot. Bonds6

About (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

(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 (PubChem CID 68587239) has the molecular formula C37H53N5O8S and a molecular weight of 727.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68587239
Molecular FormulaC37H53N5O8S
Molecular Weight727.92 g/mol
Exact Mass727.36
IUPAC Name(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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCC=Cc1ccccc1CCC(=O)N2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H53N5O8S/c1-5-26-22-37(26,34(46)41-51(48,49)28-17-18-28)40-32(44)29-21-27-23-42(29)33(45)31(36(2,3)4)39-35(47)50-20-12-8-6-7-9-13-24-14-10-11-15-25(24)16-19-30(43)38-27/h9-11,13-15,26-29,31H,5-8,12,16-23H2,1-4H3,(H,38,43)(H,39,47)(H,40,44)(H,41,46)/t26-,27-,29+,31-,37-/m1/s1
InChIKeyCQMRITIIKQVDHU-WQNHUHSBSA-N
XLogP3.33
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.92
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 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

(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
(6R,8S,11S,19Z)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-22-methoxy-10,13-dioxo-14-oxa-3,4,5,9,12,27-hexazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide
CID 42629976
(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-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)-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,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide
CID 90717619
(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,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide
CID 163716556
(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
(4R,9S)-9-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
CID 90775472
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCC=Cc1ccccc1CCC(=O)N2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (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?
The InChIKey is CQMRITIIKQVDHU-WQNHUHSBSA-N. The full InChI is InChI=1S/C37H53N5O8S/c1-5-26-22-37(26,34(46)41-51(48,49)28-17-18-28)40-32(44)29-21-27-23-42(29)33(45)31(36(2,3)4)39-35(47)50-20-12-8-6-7-9-13-24-14-10-11-15-25(24)16-19-30(43)38-27/h9-11,13-15,26-29,31H,5-8,12,16-23H2,1-4H3,(H,38,43)(H,39,47)(H,40,44)(H,41,46)/t26-,27-,29+,31-,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 727.92 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68587239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).