(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide

C38H50N4O9S — CID 45254146

IUPAC(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H50N4O9S/c1-7-26-20-38(26,34(45)41-52(47,48)28-14-15-28)40-32(43)29-21-37(50-6)22-42(29)33(44)31(36(2,3)4)39-35(46)51-16-10-8-9-11-24-17-25-18-27(37)13-12-23(25)19-30(24)49-5/h7,12-13,17-19,26,28-29,31H,1,8-11,14-16,20-22H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/t26-,29+,31-,37+,38-/m1/s1
InChIKeyAXSMYGHEHYPQSD-QTFGGGKDSA-N
MW738.90 g/mol
LogP3.83
Rot. Bonds8

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide (PubChem CID 45254146) has the molecular formula C38H50N4O9S and a molecular weight of 738.90 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide.

Molecular Properties

Compound Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide
PubChem CID45254146
Molecular FormulaC38H50N4O9S
Molecular Weight738.90 g/mol
Exact Mass738.33
IUPAC Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H50N4O9S/c1-7-26-20-38(26,34(45)41-52(47,48)28-14-15-28)40-32(43)29-21-37(50-6)22-42(29)33(44)31(36(2,3)4)39-35(46)51-16-10-8-9-11-24-17-25-18-27(37)13-12-23(25)19-30(24)49-5/h7,12-13,17-19,26,28-29,31H,1,8-11,14-16,20-22H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/t26-,29+,31-,37+,38-/m1/s1
InChIKeyAXSMYGHEHYPQSD-QTFGGGKDSA-N
XLogP3.83
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.90
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide?
The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide (CID 45254146) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide.
What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide?
The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide?
The InChIKey is AXSMYGHEHYPQSD-QTFGGGKDSA-N. The full InChI is InChI=1S/C38H50N4O9S/c1-7-26-20-38(26,34(45)41-52(47,48)28-14-15-28)40-32(43)29-21-37(50-6)22-42(29)33(44)31(36(2,3)4)39-35(46)51-16-10-8-9-11-24-17-25-18-27(37)13-12-23(25)19-30(24)49-5/h7,12-13,17-19,26,28-29,31H,1,8-11,14-16,20-22H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/t26-,29+,31-,37+,38-/m1/s1.
What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide?
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide has a molecular weight of 738.90 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),16,18,20,23-pentaene-4-carboxamide is sourced from PubChem (CID 45254146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).