(1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C37H47N3O9S — CID 157336983

About (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 157336983) has the molecular formula C37H47N3O9S and a molecular weight of 709.86 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 157336983
• Molecular Formula: C37H47N3O9S
• Molecular Weight: 709.86 g/mol
• Exact Mass: 709.30
• IUPAC Name: (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)[C@@H](C)OC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H47N3O9S/c1-6-25-17-37(25,34(44)38-50(46,47)27-12-13-27)18-32(42)30-15-26-20-40(30)33(43)29(36(3,4)5)16-31(41)22(2)48-14-8-11-23-9-7-10-24-19-39(21-28(23)24)35(45)49-26/h6-11,22,25-27,29-30H,1,12-21H2,2-5H3,(H,38,44)/b11-8+/t22-,25-,26-,29-,30+,37-/m1/s1
• InChIKey: BFYGTLJFPHQWIX-URYKCYRZSA-N
• XLogP: 3.92
• TPSA: 156.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.86
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
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,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 157336983) is (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)[C@@H](C)OC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is BFYGTLJFPHQWIX-URYKCYRZSA-N. The full InChI is InChI=1S/C37H47N3O9S/c1-6-25-17-37(25,34(44)38-50(46,47)27-12-13-27)18-32(42)30-15-26-20-40(30)33(43)29(36(3,4)5)16-31(41)22(2)48-14-8-11-23-9-7-10-24-19-39(21-28(23)24)35(45)49-26/h6-11,22,25-27,29-30H,1,12-21H2,2-5H3,(H,38,44)/b11-8+/t22-,25-,26-,29-,30+,37-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 709.86 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(1R,12E,16R,19S,22S)-19-tert-butyl-16-methyl-3,17,20-trioxo-2,15-dioxa-4,21-diazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 157336983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).