(1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

C39H51N5O8S — CID 18293313

About (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

(1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (PubChem CID 18293313) has the molecular formula C39H51N5O8S and a molecular weight of 749.93 g/mol. Its IUPAC name is (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

Molecular Properties

• Compound Name: (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
• PubChem CID: 18293313
• Molecular Formula: C39H51N5O8S
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.35
• IUPAC Name: (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H51N5O8S/c1-2-28-21-39(28,37(48)42-53(50,51)30-18-19-30)41-35(46)32-20-29-23-44(32)36(47)34(26-13-8-6-9-14-26)40-33(45)17-10-5-3-4-7-12-25-15-11-16-27-22-43(24-31(25)27)38(49)52-29/h2,7,11-12,15-16,26,28-30,32,34H,1,3-6,8-10,13-14,17-24H2,(H,40,45)(H,41,46)(H,42,48)/b12-7-/t28-,29-,32+,34+,39+/m1/s1
• InChIKey: OHPBLAYBMOXWKG-DRRWXFAUSA-N
• XLogP: 3.82
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The IUPAC name of (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (CID 18293313) is (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

What is the SMILES notation for (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The canonical SMILES for (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The InChIKey is OHPBLAYBMOXWKG-DRRWXFAUSA-N. The full InChI is InChI=1S/C39H51N5O8S/c1-2-28-21-39(28,37(48)42-53(50,51)30-18-19-30)41-35(46)32-20-29-23-44(32)36(47)34(26-13-8-6-9-14-26)40-33(45)17-10-5-3-4-7-12-25-15-11-16-27-22-43(24-31(25)27)38(49)52-29/h2,7,11-12,15-16,26,28-30,32,34H,1,3-6,8-10,13-14,17-24H2,(H,40,45)(H,41,46)(H,42,48)/b12-7-/t28-,29-,32+,34+,39+/m1/s1.

What are the key properties of (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

(1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide has a molecular weight of 749.93 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12Z,21S,24S)-21-cyclohexyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is sourced from PubChem (CID 18293313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).