(6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide

C35H48N8O8S — CID 42629130

About (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide

(6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide (PubChem CID 42629130) has the molecular formula C35H48N8O8S and a molecular weight of 740.88 g/mol. Its IUPAC name is (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide
• PubChem CID: 42629130
• Molecular Formula: C35H48N8O8S
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.33
• IUPAC Name: (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-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)OCCCCCCCOc1ccc(cc1)-n1nnc2n1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H48N8O8S/c1-5-23-20-35(23,32(46)40-52(48,49)26-15-16-26)37-30(44)27-19-22-21-42(27)31(45)28(34(2,3)4)36-33(47)51-18-10-8-6-7-9-17-50-25-13-11-24(12-14-25)43-39-29(22)38-41-43/h5,11-14,22-23,26-28H,1,6-10,15-21H2,2-4H3,(H,36,47)(H,37,44)(H,40,46)/t22-,23-,27+,28-,35-/m1/s1
• InChIKey: TYVMDGFNUQUAIK-GMDGRTAXSA-N
• XLogP: 2.50
• TPSA: 203.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.88
LogP ≤ 5	2.50
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]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide?

The IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide (CID 42629130) is (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide?

The canonical SMILES for (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-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)OCCCCCCCOc1ccc(cc1)-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]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide?

The InChIKey is TYVMDGFNUQUAIK-GMDGRTAXSA-N. The full InChI is InChI=1S/C35H48N8O8S/c1-5-23-20-35(23,32(46)40-52(48,49)26-15-16-26)37-30(44)27-19-22-21-42(27)31(45)28(34(2,3)4)36-33(47)51-18-10-8-6-7-9-17-50-25-13-11-24(12-14-25)43-39-29(22)38-41-43/h5,11-14,22-23,26-28H,1,6-10,15-21H2,2-4H3,(H,36,47)(H,37,44)(H,40,46)/t22-,23-,27+,28-,35-/m1/s1.

What are the key properties of (6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide?

(6R,8S,11S)-11-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide has a molecular weight of 740.88 g/mol, XLogP of 2.50, 6 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]-10,13-dioxo-14,22-dioxa-2,3,4,9,12,29-hexazatetracyclo[21.2.2.12,5.16,9]nonacosa-1(25),3,5(29),23,26-pentaene-8-carboxamide is sourced from PubChem (CID 42629130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).