(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

C35H49N5O8S — CID 130348029

IUPAC(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
SMILESCCC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1ccc(C#N)cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H49N5O8S/c1-5-24-19-35(24,32(43)39-49(45,46)26-14-15-26)38-30(41)27-18-25-21-40(27)31(42)29(34(2,3)4)37-33(44)47-16-10-8-6-7-9-11-23-13-12-22(20-36)17-28(23)48-25/h12-13,17,24-27,29H,5-11,14-16,18-19,21H2,1-4H3,(H,37,44)(H,38,41)(H,39,43)/t24?,25-,27+,29-,35-/m1/s1
InChIKeyPXWWOQXOIIYYPD-VEBAOORQSA-N
MW699.87 g/mol
LogP3.45
Rot. Bonds6

About (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

(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 (PubChem CID 130348029) has the molecular formula C35H49N5O8S and a molecular weight of 699.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130348029
Molecular FormulaC35H49N5O8S
Molecular Weight699.87 g/mol
Exact Mass699.33
IUPAC Name(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
SMILESCCC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1ccc(C#N)cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H49N5O8S/c1-5-24-19-35(24,32(43)39-49(45,46)26-14-15-26)38-30(41)27-18-25-21-40(27)31(42)29(34(2,3)4)37-33(44)47-16-10-8-6-7-9-11-23-13-12-22(20-36)17-28(23)48-25/h12-13,17,24-27,29H,5-11,14-16,18-19,21H2,1-4H3,(H,37,44)(H,38,41)(H,39,43)/t24?,25-,27+,29-,35-/m1/s1
InChIKeyPXWWOQXOIIYYPD-VEBAOORQSA-N
XLogP3.45
TPSA184.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.87
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1ccc(C#N)cc1O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (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?
The InChIKey is PXWWOQXOIIYYPD-VEBAOORQSA-N. The full InChI is InChI=1S/C35H49N5O8S/c1-5-24-19-35(24,32(43)39-49(45,46)26-14-15-26)38-30(41)27-18-25-21-40(27)31(42)29(34(2,3)4)37-33(44)47-16-10-8-6-7-9-11-23-13-12-22(20-36)17-28(23)48-25/h12-13,17,24-27,29H,5-11,14-16,18-19,21H2,1-4H3,(H,37,44)(H,38,41)(H,39,43)/t24?,25-,27+,29-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 699.87 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130348029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).