(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C48H63F3N4O9S — CID 159140672

About (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 159140672) has the molecular formula C48H63F3N4O9S and a molecular weight of 929.11 g/mol. Its IUPAC name is (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 159140672
• Molecular Formula: C48H63F3N4O9S
• Molecular Weight: 929.11 g/mol
• Exact Mass: 928.43
• IUPAC Name: (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1CC1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C48H63F3N4O9S/c1-6-30-25-47(30,44(59)53-65(60,61)46(5)18-19-46)26-38(56)37-23-32-27-55(37)43(58)35(45(2,3)4)24-40(57)64-39-22-29(39)12-8-7-9-14-34-41(33-13-10-11-15-36(33)52-42(34)63-32)62-31-16-20-54(21-17-31)28-48(49,50)51/h6,10-11,13,15,29-32,35,37,39H,1,7-9,12,14,16-28H2,2-5H3,(H,53,59)/t29-,30-,32-,35-,37+,39-,47?/m1/s1
• InChIKey: KIAZHPKPUFPUBX-CFGIPIDWSA-N
• XLogP: 7.24
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
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 (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 159140672) is (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1CC1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is KIAZHPKPUFPUBX-CFGIPIDWSA-N. The full InChI is InChI=1S/C48H63F3N4O9S/c1-6-30-25-47(30,44(59)53-65(60,61)46(5)18-19-46)26-38(56)37-23-32-27-55(37)43(58)35(45(2,3)4)24-40(57)64-39-22-29(39)12-8-7-9-14-34-41(33-13-10-11-15-36(33)52-42(34)63-32)62-31-16-20-54(21-17-31)28-48(49,50)51/h6,10-11,13,15,29-32,35,37,39H,1,7-9,12,14,16-28H2,2-5H3,(H,53,59)/t29-,30-,32-,35-,37+,39-,47?/m1/s1.

What are the key properties of (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

(2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 929.11 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 159140672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).