(3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide

C41H50N4O8S — CID 58128063

About (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide

(3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide (PubChem CID 58128063) has the molecular formula C41H50N4O8S and a molecular weight of 758.94 g/mol. Its IUPAC name is (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide
• PubChem CID: 58128063
• Molecular Formula: C41H50N4O8S
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.33
• IUPAC Name: (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)O[C@@H]1CCC[C@H]1C/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H50N4O8S/c1-2-29-23-41(29,40(49)44-54(50,51)31-16-17-31)43-37(47)34-21-30-24-45(34)39(48)33(26-9-4-3-5-10-26)22-36(46)53-35-13-7-12-28(35)11-6-8-25-14-15-27-18-19-42-38(52-30)32(27)20-25/h2,6,8,14-15,18-20,26,28-31,33-35H,1,3-5,7,9-13,16-17,21-24H2,(H,43,47)(H,44,49)/b8-6-/t28-,29+,30-,33+,34+,35-,41-/m1/s1
• InChIKey: FSPCUVAUTVMMBS-XLZJRZBGSA-N
• XLogP: 4.97
• TPSA: 161.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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 (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide (CID 58128063) is (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)O[C@@H]1CCC[C@H]1C/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?

The InChIKey is FSPCUVAUTVMMBS-XLZJRZBGSA-N. The full InChI is InChI=1S/C41H50N4O8S/c1-2-29-23-41(29,40(49)44-54(50,51)31-16-17-31)43-37(47)34-21-30-24-45(34)39(48)33(26-9-4-3-5-10-26)22-36(46)53-35-13-7-12-28(35)11-6-8-25-14-15-27-18-19-42-38(52-30)32(27)20-25/h2,6,8,14-15,18-20,26,28-31,33-35H,1,3-5,7,9-13,16-17,21-24H2,(H,43,47)(H,44,49)/b8-6-/t28-,29+,30-,33+,34+,35-,41-/m1/s1.

What are the key properties of (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?

(3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide has a molecular weight of 758.94 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,12R,16S,18E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,26-diazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide is sourced from PubChem (CID 58128063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).