(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide

C41H55N5O9S — CID 123617987

About (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide

(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide (PubChem CID 123617987) has the molecular formula C41H55N5O9S and a molecular weight of 793.98 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide
• PubChem CID: 123617987
• Molecular Formula: C41H55N5O9S
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.37
• IUPAC Name: (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H55N5O9S/c1-2-27-23-41(27,39(51)44-56(52,53)29-18-19-29)43-36(48)33-21-28-24-46(33)38(50)31(25-11-5-6-12-25)22-35(47)55-34-17-10-14-26(34)13-4-3-9-20-45-37(49)30-15-7-8-16-32(30)42-40(45)54-28/h7-8,15-16,25-29,31,33-34H,2-6,9-14,17-24H2,1H3,(H,43,48)(H,44,51)/t26-,27-,28-,31+,33+,34-,41-/m1/s1
• InChIKey: BCNSNNCCRHCTOJ-AGRBLQIMSA-N
• XLogP: 4.12
• TPSA: 183.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide?

The IUPAC name of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide (CID 123617987) is (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide.

What is the SMILES notation for (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide?

The canonical SMILES for (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide?

The InChIKey is BCNSNNCCRHCTOJ-AGRBLQIMSA-N. The full InChI is InChI=1S/C41H55N5O9S/c1-2-27-23-41(27,39(51)44-56(52,53)29-18-19-29)43-36(48)33-21-28-24-46(33)38(50)31(25-11-5-6-12-25)22-35(47)55-34-17-10-14-26(34)13-4-3-9-20-45-37(49)30-15-7-8-16-32(30)42-40(45)54-28/h7-8,15-16,25-29,31,33-34H,2-6,9-14,17-24H2,1H3,(H,43,48)(H,44,51)/t26-,27-,28-,31+,33+,34-,41-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide?

(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide has a molecular weight of 793.98 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide is sourced from PubChem (CID 123617987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).