(1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide

C40H53N5O9S — CID 59856498

About (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide

(1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide (PubChem CID 59856498) has the molecular formula C40H53N5O9S and a molecular weight of 779.96 g/mol. Its IUPAC name is (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide
• PubChem CID: 59856498
• Molecular Formula: C40H53N5O9S
• Molecular Weight: 779.96 g/mol
• Exact Mass: 779.36
• IUPAC Name: (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide
• SMILES: C=C[C@H]1C[C@]1(NC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CC/C=C\c3cccc4c3CN(C4)C(=O)O2)CCCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H53N5O9S/c1-5-27-20-40(27,35(48)43-55(51,52)29-14-15-29)42-33(46)31-19-28-22-45(31)34(47)32(38(2,3)4)41-36(49)53-24-39(17-8-9-18-39)16-7-6-11-25-12-10-13-26-21-44(23-30(25)26)37(50)54-28/h5-6,10-13,27-29,31-32H,1,7-9,14-24H2,2-4H3,(H,41,49)(H,42,46)(H,43,48)/b11-6-/t27-,28+,31?,32+,40+/m0/s1
• InChIKey: VFYZQNIBKCKTMC-MEOLTUSTSA-N
• XLogP: 4.29
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.96
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide?

The IUPAC name of (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide (CID 59856498) is (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide.

What is the SMILES notation for (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide?

The canonical SMILES for (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide is C=C[C@H]1C[C@]1(NC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CC/C=C\c3cccc4c3CN(C4)C(=O)O2)CCCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide?

The InChIKey is VFYZQNIBKCKTMC-MEOLTUSTSA-N. The full InChI is InChI=1S/C40H53N5O9S/c1-5-27-20-40(27,35(48)43-55(51,52)29-14-15-29)42-33(46)31-19-28-22-45(31)34(47)32(38(2,3)4)41-36(49)53-24-39(17-8-9-18-39)16-7-6-11-25-12-10-13-26-21-44(23-30(25)26)37(50)54-28/h5-6,10-13,27-29,31-32H,1,7-9,14-24H2,2-4H3,(H,41,49)(H,42,46)(H,43,48)/b11-6-/t27-,28+,31?,32+,40+/m0/s1.

What are the key properties of (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide?

(1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide has a molecular weight of 779.96 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide is sourced from PubChem (CID 59856498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).