(19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide

C38H50F3N5O7S — CID 89122091

About (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide

(19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide (PubChem CID 89122091) has the molecular formula C38H50F3N5O7S and a molecular weight of 777.91 g/mol. Its IUPAC name is (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide.

Molecular Properties

• Compound Name: (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide
• PubChem CID: 89122091
• Molecular Formula: C38H50F3N5O7S
• Molecular Weight: 777.91 g/mol
• Exact Mass: 777.34
• IUPAC Name: (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](C1CCCCC1)NC(C(F)(F)F)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H50F3N5O7S/c1-2-26-19-37(26,35(49)44-54(51,52)28-16-17-28)43-33(47)30-18-27-21-46(30)34(48)32(24-11-6-3-7-12-24)42-31(38(39,40)41)15-8-4-5-10-23-13-9-14-25-20-45(22-29(23)25)36(50)53-27/h2,9,13-14,24,26-28,30-32,42H,1,3-8,10-12,15-22H2,(H,43,47)(H,44,49)/t26-,27?,30+,31?,32+,37-/m1/s1
• InChIKey: YIKLDDUDDXXEEA-FRHFFAFKSA-N
• XLogP: 4.36
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.91
LogP ≤ 5	4.36
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 (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide?

The IUPAC name of (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide (CID 89122091) is (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide.

What is the SMILES notation for (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide?

The canonical SMILES for (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](C1CCCCC1)NC(C(F)(F)F)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide?

The InChIKey is YIKLDDUDDXXEEA-FRHFFAFKSA-N. The full InChI is InChI=1S/C38H50F3N5O7S/c1-2-26-19-37(26,35(49)44-54(51,52)28-16-17-28)43-33(47)30-18-27-21-46(30)34(48)32(24-11-6-3-7-12-24)42-31(38(39,40)41)15-8-4-5-10-23-13-9-14-25-20-45(22-29(23)25)36(50)53-27/h2,9,13-14,24,26-28,30-32,42H,1,3-8,10-12,15-22H2,(H,43,47)(H,44,49)/t26-,27?,30+,31?,32+,37-/m1/s1.

What are the key properties of (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide?

(19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide has a molecular weight of 777.91 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20-dioxo-17-(trifluoromethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide is sourced from PubChem (CID 89122091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).