(6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide

C34H44N8O8S — CID 90695995

About (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide

(6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide (PubChem CID 90695995) has the molecular formula C34H44N8O8S and a molecular weight of 724.84 g/mol. Its IUPAC name is (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide
• PubChem CID: 90695995
• Molecular Formula: C34H44N8O8S
• Molecular Weight: 724.84 g/mol
• Exact Mass: 724.30
• IUPAC Name: (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC=Cc1cc(ccc1OC)-n1nnc2n1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C34H44N8O8S/c1-6-22-18-34(22,31(45)39-51(47,48)24-12-13-24)36-29(43)25-17-21-19-41(25)30(44)27(33(2,3)4)35-32(46)50-15-9-7-8-10-20-16-23(11-14-26(20)49-5)42-38-28(21)37-40-42/h6,8,10-11,14,16,21-22,24-25,27H,1,7,9,12-13,15,17-19H2,2-5H3,(H,35,46)(H,36,43)(H,39,45)/t21-,22-,25+,27-,34-/m1/s1
• InChIKey: WHPVMRYMFUMRDM-BLGXNSHWSA-N
• XLogP: 1.97
• TPSA: 203.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.84
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide?

The IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide (CID 90695995) is (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide?

The canonical SMILES for (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC=Cc1cc(ccc1OC)-n1nnc2n1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide?

The InChIKey is WHPVMRYMFUMRDM-BLGXNSHWSA-N. The full InChI is InChI=1S/C34H44N8O8S/c1-6-22-18-34(22,31(45)39-51(47,48)24-12-13-24)36-29(43)25-17-21-19-41(25)30(44)27(33(2,3)4)35-32(46)50-15-9-7-8-10-20-16-23(11-14-26(20)49-5)42-38-28(21)37-40-42/h6,8,10-11,14,16,21-22,24-25,27H,1,7,9,12-13,15,17-19H2,2-5H3,(H,35,46)(H,36,43)(H,39,45)/t21-,22-,25+,27-,34-/m1/s1.

What are the key properties of (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide?

(6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide has a molecular weight of 724.84 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-methoxy-10,13-dioxo-14-oxa-2,3,4,9,12,26-hexazatetracyclo[18.3.1.12,5.16,9]hexacosa-1(24),3,5(26),18,20,22-hexaene-8-carboxamide is sourced from PubChem (CID 90695995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).