(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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

C48H66N6O9S — CID 71571038

About (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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 71571038) has the molecular formula C48H66N6O9S and a molecular weight of 903.16 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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: 71571038
• Molecular Formula: C48H66N6O9S
• Molecular Weight: 903.16 g/mol
• Exact Mass: 902.46
• IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CC3CCC(C1)N3CC)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C48H66N6O9S/c1-7-29-26-48(29,44(57)52-64(59,60)47(6)20-21-47)51-41(55)37-25-33-27-54(37)43(56)40(46(3,4)5)50-45(58)63-38-22-28(38)14-10-9-11-16-35-39(34-15-12-13-17-36(34)49-42(35)62-33)61-32-23-30-18-19-31(24-32)53(30)8-2/h7,12-13,15,17,28-33,37-38,40H,1,8-11,14,16,18-27H2,2-6H3,(H,50,58)(H,51,55)(H,52,57)/t28-,29+,30?,31?,32?,33-,37+,38-,40-,48-/m1/s1
• InChIKey: LIZPNDYUGXUWGM-VKJMHPECSA-N
• XLogP: 5.68
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.16
LogP ≤ 5	5.68
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-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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 71571038) is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CC3CCC(C1)N3CC)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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 LIZPNDYUGXUWGM-VKJMHPECSA-N. The full InChI is InChI=1S/C48H66N6O9S/c1-7-29-26-48(29,44(57)52-64(59,60)47(6)20-21-47)51-41(55)37-25-33-27-54(37)43(56)40(46(3,4)5)50-45(58)63-38-22-28(38)14-10-9-11-16-35-39(34-15-12-13-17-36(34)49-42(35)62-33)61-32-23-30-18-19-31(24-32)53(30)8-2/h7,12-13,15,17,28-33,37-38,40H,1,8-11,14,16,18-27H2,2-6H3,(H,50,58)(H,51,55)(H,52,57)/t28-,29+,30?,31?,32?,33-,37+,38-,40-,48-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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 903.16 g/mol, XLogP of 5.68, 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-tert-butyl-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[(8-ethyl-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 71571038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).