(13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide

C35H43N5O8S — CID 89391017

About (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide

(13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 89391017) has the molecular formula C35H43N5O8S and a molecular weight of 693.82 g/mol. Its IUPAC name is (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide
• PubChem CID: 89391017
• Molecular Formula: C35H43N5O8S
• Molecular Weight: 693.82 g/mol
• Exact Mass: 693.28
• IUPAC Name: (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide
• SMILES: C=C[C@H]1C[C@@]1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)CC/C=C/COc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H43N5O8S/c1-5-22-19-35(22,33(44)39-49(45,46)25-12-13-25)38-30(42)27-18-24-20-40(27)32(43)29(34(2,3)4)37-28(41)9-7-6-8-16-47-23-11-10-21-14-15-36-31(48-24)26(21)17-23/h5-6,8,10-11,14-15,17,22,24-25,27,29H,1,7,9,12-13,16,18-20H2,2-4H3,(H,37,41)(H,38,42)(H,39,44)/b8-6+/t22-,24?,27?,29?,35-/m0/s1
• InChIKey: QIVTUZZBSCUNQV-ZKFXSLJZSA-N
• XLogP: 2.51
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	2.51
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 (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide?

The IUPAC name of (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide (CID 89391017) is (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide.

What is the SMILES notation for (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide?

The canonical SMILES for (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide is C=C[C@H]1C[C@@]1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)CC/C=C/COc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide?

The InChIKey is QIVTUZZBSCUNQV-ZKFXSLJZSA-N. The full InChI is InChI=1S/C35H43N5O8S/c1-5-22-19-35(22,33(44)39-49(45,46)25-12-13-25)38-30(42)27-18-24-20-40(27)32(43)29(34(2,3)4)37-28(41)9-7-6-8-16-47-23-11-10-21-14-15-36-31(48-24)26(21)17-23/h5-6,8,10-11,14-15,17,22,24-25,27,29H,1,7,9,12-13,16,18-20H2,2-4H3,(H,37,41)(H,38,42)(H,39,44)/b8-6+/t22-,24?,27?,29?,35-/m0/s1.

What are the key properties of (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide?

(13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 693.82 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13E)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,16-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),13,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 89391017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).