trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide

C47H68N4O9S — CID 147170358

About trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide

trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide (PubChem CID 147170358) has the molecular formula C47H68N4O9S and a molecular weight of 865.15 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide
• PubChem CID: 147170358
• Molecular Formula: C47H68N4O9S
• Molecular Weight: 865.15 g/mol
• Exact Mass: 864.47
• IUPAC Name: trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide
• SMILES: CCC[C@@H]1C[C@]1(CC(=O)[C@@H]1[C@H](CC)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]1(C)CCC[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C47H68N4O9S/c1-9-15-30-26-47(30,43(55)50-61(56,57)45(6)22-23-45)27-37(52)40-32(10-2)38-28-51(40)42(54)33(44(3,4)5)25-39(53)60-46(7)21-14-17-29(46)16-12-11-13-18-35-41(59-38)49-36-24-31(58-8)19-20-34(36)48-35/h19-20,24,29-30,32-33,38,40H,9-18,21-23,25-28H2,1-8H3,(H,50,55)/t29-,30-,32-,33-,38+,40+,46-,47-/m1/s1
• InChIKey: BXPAVPYKUCTWAJ-VYDOJGENSA-N
• XLogP: 7.66
• TPSA: 171.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.15
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide (CID 147170358) is trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide is CCC[C@@H]1C[C@]1(CC(=O)[C@@H]1[C@H](CC)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]1(C)CCC[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide?

The InChIKey is BXPAVPYKUCTWAJ-VYDOJGENSA-N. The full InChI is InChI=1S/C47H68N4O9S/c1-9-15-30-26-47(30,43(55)50-61(56,57)45(6)22-23-45)27-37(52)40-32(10-2)38-28-51(40)42(54)33(44(3,4)5)25-39(53)60-46(7)21-14-17-29(46)16-12-11-13-18-35-41(59-38)49-36-24-31(58-8)19-20-34(36)48-35/h19-20,24,29-30,32-33,38,40H,9-18,21-23,25-28H2,1-8H3,(H,50,55)/t29-,30-,32-,33-,38+,40+,46-,47-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide?

trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide has a molecular weight of 865.15 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonyl-2-propylcyclopropane-1-carboxamide is sourced from PubChem (CID 147170358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).