(6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide

C37H54N4O8S — CID 25143006

About (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide

(6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide (PubChem CID 25143006) has the molecular formula C37H54N4O8S and a molecular weight of 714.93 g/mol. Its IUPAC name is (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide
• PubChem CID: 25143006
• Molecular Formula: C37H54N4O8S
• Molecular Weight: 714.93 g/mol
• Exact Mass: 714.37
• IUPAC Name: (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-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)OCCCCCCCc1cccc(c1)CCCO2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H54N4O8S/c1-5-27-23-37(27,34(44)40-50(46,47)29-17-18-29)39-32(42)30-22-28-24-41(30)33(43)31(36(2,3)4)38-35(45)49-19-10-8-6-7-9-13-25-14-11-15-26(21-25)16-12-20-48-28/h5,11,14-15,21,27-31H,1,6-10,12-13,16-20,22-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44)/t27-,28+,30-,31+,37-/m0/s1
• InChIKey: YZAHEJMYSMSSIT-WCKRHHRNSA-N
• XLogP: 3.92
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.93
LogP ≤ 5	3.92
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 (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide?

The IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide (CID 25143006) is (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide?

The canonical SMILES for (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-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)OCCCCCCCc1cccc(c1)CCCO2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide?

The InChIKey is YZAHEJMYSMSSIT-WCKRHHRNSA-N. The full InChI is InChI=1S/C37H54N4O8S/c1-5-27-23-37(27,34(44)40-50(46,47)29-17-18-29)39-32(42)30-22-28-24-41(30)33(43)31(36(2,3)4)38-35(45)49-19-10-8-6-7-9-13-25-14-11-15-26(21-25)16-12-20-48-28/h5,11,14-15,21,27-31H,1,6-10,12-13,16-20,22-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44)/t27-,28+,30-,31+,37-/m0/s1.

What are the key properties of (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide?

(6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide has a molecular weight of 714.93 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11S)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10,13-dioxo-5,14-dioxa-9,12-diazatricyclo[20.3.1.16,9]heptacosa-1(25),22(26),23-triene-8-carboxamide is sourced from PubChem (CID 25143006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).