(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide

C41H51N5O9S — CID 163534221

About (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide

(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide (PubChem CID 163534221) has the molecular formula C41H51N5O9S and a molecular weight of 789.95 g/mol. Its IUPAC name is (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide
• PubChem CID: 163534221
• Molecular Formula: C41H51N5O9S
• Molecular Weight: 789.95 g/mol
• Exact Mass: 789.34
• IUPAC Name: (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1CCC[C@@H]1CCC/C=C/c1cc3ccc(O)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H51N5O9S/c1-2-28-22-41(28,39(50)45-56(52,53)31-17-18-31)44-36(48)33-21-30-23-46(33)38(49)35(25-10-6-7-11-25)43-40(51)55-34-14-8-13-24(34)9-4-3-5-12-27-19-26-15-16-29(47)20-32(26)42-37(27)54-30/h2,5,12,15-16,19-20,24-25,28,30-31,33-35,47H,1,3-4,6-11,13-14,17-18,21-23H2,(H,43,51)(H,44,48)(H,45,50)/b12-5+/t24-,28+,30+,33-,34-,35-,41+/m0/s1
• InChIKey: DVOTVMQGFFCSFP-XPKQMDOHSA-N
• XLogP: 4.61
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.95
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?

The IUPAC name of (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide (CID 163534221) is (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide.

What is the SMILES notation for (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?

The canonical SMILES for (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1CCC[C@@H]1CCC/C=C/c1cc3ccc(O)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?

The InChIKey is DVOTVMQGFFCSFP-XPKQMDOHSA-N. The full InChI is InChI=1S/C41H51N5O9S/c1-2-28-22-41(28,39(50)45-56(52,53)31-17-18-31)44-36(48)33-21-30-23-46(33)38(49)35(25-10-6-7-11-25)43-40(51)55-34-14-8-13-24(34)9-4-3-5-12-27-19-26-15-16-29(47)20-32(26)42-37(27)54-30/h2,5,12,15-16,19-20,24-25,28,30-31,33-35,47H,1,3-4,6-11,13-14,17-18,21-23H2,(H,43,51)(H,44,48)(H,45,50)/b12-5+/t24-,28+,30+,33-,34-,35-,41+/m0/s1.

What are the key properties of (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide?

(1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide has a molecular weight of 789.95 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13E,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-hydroxy-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10,13-hexaene-29-carboxamide is sourced from PubChem (CID 163534221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).