(1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C40H52N4O10S — CID 159698088

About (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159698088) has the molecular formula C40H52N4O10S and a molecular weight of 780.94 g/mol. Its IUPAC name is (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159698088
• Molecular Formula: C40H52N4O10S
• Molecular Weight: 780.94 g/mol
• Exact Mass: 780.34
• IUPAC Name: (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@H]1C[C@@]1(CC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CC/C=C/COc3cccc4c3CN(C4)C(=O)O2)CC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H52N4O10S/c1-5-26-19-40(26,35(47)42-55(50,51)28-12-13-28)20-31(45)30-18-27-22-44(30)34(46)33(38(2,3)4)41-36(48)53-24-39(15-16-39)14-7-6-8-17-52-32-11-9-10-25-21-43(23-29(25)32)37(49)54-27/h5-6,8-11,26-28,30,33H,1,7,12-24H2,2-4H3,(H,41,48)(H,42,47)/b8-6+/t26-,27+,30?,33+,40-/m0/s1
• InChIKey: ZMVRPQYNXLRBNO-KOVGIWTGSA-N
• XLogP: 4.52
• TPSA: 177.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.94
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159698088) is (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@H]1C[C@@]1(CC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CC/C=C/COc3cccc4c3CN(C4)C(=O)O2)CC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is ZMVRPQYNXLRBNO-KOVGIWTGSA-N. The full InChI is InChI=1S/C40H52N4O10S/c1-5-26-19-40(26,35(47)42-55(50,51)28-12-13-28)20-31(45)30-18-27-22-44(30)34(46)33(38(2,3)4)41-36(48)53-24-39(15-16-39)14-7-6-8-17-52-32-11-9-10-25-21-43(23-29(25)32)37(49)54-27/h5-6,8-11,26-28,30,33H,1,7,12-24H2,2-4H3,(H,41,48)(H,42,47)/b8-6+/t26-,27+,30?,33+,40-/m0/s1.

What are the key properties of (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 780.94 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159698088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).