trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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

C47H64N4O9S — CID 147841116

About trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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

trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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 147841116) has the molecular formula C47H64N4O9S and a molecular weight of 861.11 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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: trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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: 147841116
• Molecular Formula: C47H64N4O9S
• Molecular Weight: 861.11 g/mol
• Exact Mass: 860.44
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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]1C[C@]1(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(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C47H64N4O9S/c1-7-30-26-47(30,44(55)49-61(56,57)46(5)19-20-46)27-38(52)37-24-32-28-51(37)43(54)35(45(2,3)4)25-40(53)60-39-23-29(39)13-9-8-10-15-34-41(58-31-17-21-50(6)22-18-31)33-14-11-12-16-36(33)48-42(34)59-32/h7,11-12,14,16,29-32,35,37,39H,1,8-10,13,15,17-28H2,2-6H3,(H,49,55)/t29-,30-,32-,35-,37+,39-,47-/m1/s1
• InChIKey: HSZKEVGWIGMYDT-GXSRCSJXSA-N
• XLogP: 6.31
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.11
LogP ≤ 5	6.31
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 trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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 trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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 147841116) is trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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 trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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 trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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]1C[C@]1(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(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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 HSZKEVGWIGMYDT-GXSRCSJXSA-N. The full InChI is InChI=1S/C47H64N4O9S/c1-7-30-26-47(30,44(55)49-61(56,57)46(5)19-20-46)27-38(52)37-24-32-28-51(37)43(54)35(45(2,3)4)25-40(53)60-39-23-29(39)13-9-8-10-15-34-41(58-31-17-21-50(6)22-18-31)33-14-11-12-16-36(33)48-42(34)59-32/h7,11-12,14,16,29-32,35,37,39H,1,8-10,13,15,17-28H2,2-6H3,(H,49,55)/t29-,30-,32-,35-,37+,39-,47-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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?

trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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 861.11 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-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 147841116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).