(1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

C49H66N6O9S — CID 146191371

About (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

(1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (PubChem CID 146191371) has the molecular formula C49H66N6O9S and a molecular weight of 915.17 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• PubChem CID: 146191371
• Molecular Formula: C49H66N6O9S
• Molecular Weight: 915.17 g/mol
• Exact Mass: 914.46
• IUPAC Name: (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CC3CCC(C1)N3C)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C49H66N6O9S/c1-4-31-27-49(31,46(58)53-65(60,61)48(2)21-22-48)52-43(56)39-26-35-28-55(39)45(57)41(29-13-7-5-8-14-29)51-47(59)64-40-23-30(40)15-9-6-10-17-37-42(36-16-11-12-18-38(36)50-44(37)63-35)62-34-24-32-19-20-33(25-34)54(32)3/h4,11-12,16,18,29-35,39-41H,1,5-10,13-15,17,19-28H2,2-3H3,(H,51,59)(H,52,56)(H,53,58)/t30-,31-,32?,33?,34?,35-,39+,40-,41+,49-/m1/s1
• InChIKey: SJKAIKDXYRESJA-OOMMFXDKSA-N
• XLogP: 5.83
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.17
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The IUPAC name of (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (CID 146191371) is (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

What is the SMILES notation for (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The canonical SMILES for (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CC3CCC(C1)N3C)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The InChIKey is SJKAIKDXYRESJA-OOMMFXDKSA-N. The full InChI is InChI=1S/C49H66N6O9S/c1-4-31-27-49(31,46(58)53-65(60,61)48(2)21-22-48)52-43(56)39-26-35-28-55(39)45(57)41(29-13-7-5-8-14-29)51-47(59)64-40-23-30(40)15-9-6-10-17-37-42(36-16-11-12-18-38(36)50-44(37)63-35)62-34-24-32-19-20-33(25-34)54(32)3/h4,11-12,16,18,29-35,39-41H,1,5-10,13-15,17,19-28H2,2-3H3,(H,51,59)(H,52,56)(H,53,58)/t30-,31-,32?,33?,34?,35-,39+,40-,41+,49-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

(1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide has a molecular weight of 915.17 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S)-24-cyclohexyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is sourced from PubChem (CID 146191371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).