(1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

C47H64N6O9S — CID 140656047

About (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

(1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide (PubChem CID 140656047) has the molecular formula C47H64N6O9S and a molecular weight of 889.13 g/mol. Its IUPAC name is (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide
• PubChem CID: 140656047
• Molecular Formula: C47H64N6O9S
• Molecular Weight: 889.13 g/mol
• Exact Mass: 888.45
• IUPAC Name: (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-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]1CCC[C@H]1CC/C=C\Cc1c(nc3ccccc3c1OCCN1CCCCC1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C47H64N6O9S/c1-5-31-28-47(31,44(56)51-63(58,59)33-21-22-33)50-41(54)37-27-32-29-53(37)43(55)40(46(2,3)4)49-45(57)62-38-20-14-16-30(38)15-8-6-9-18-35-39(60-26-25-52-23-12-7-13-24-52)34-17-10-11-19-36(34)48-42(35)61-32/h5-6,9-11,17,19,30-33,37-38,40H,1,7-8,12-16,18,20-29H2,2-4H3,(H,49,57)(H,50,54)(H,51,56)/b9-6-/t30-,31-,32-,37+,38-,40-,47-/m1/s1
• InChIKey: NOXOGKHFYGIUPW-SMTXWDAHSA-N
• XLogP: 5.32
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.13
LogP ≤ 5	5.32
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,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

The IUPAC name of (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide (CID 140656047) is (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide.

What is the SMILES notation for (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

The canonical SMILES for (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-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]1CCC[C@H]1CC/C=C\Cc1c(nc3ccccc3c1OCCN1CCCCC1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

The InChIKey is NOXOGKHFYGIUPW-SMTXWDAHSA-N. The full InChI is InChI=1S/C47H64N6O9S/c1-5-31-28-47(31,44(56)51-63(58,59)33-21-22-33)50-41(54)37-27-32-29-53(37)43(55)40(46(2,3)4)49-45(57)62-38-20-14-16-30(38)15-8-6-9-18-35-39(60-26-25-52-23-12-7-13-24-52)34-17-10-11-19-36(34)48-42(35)61-32/h5-6,9-11,17,19,30-33,37-38,40H,1,7-8,12-16,18,20-29H2,2-4H3,(H,49,57)(H,50,54)(H,51,56)/b9-6-/t30-,31-,32-,37+,38-,40-,47-/m1/s1.

What are the key properties of (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide?

(1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide has a molecular weight of 889.13 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14Z,18S,22R,26S,29S)-26-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-11-(2-piperidin-1-ylethoxy)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide is sourced from PubChem (CID 140656047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).