(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide

C41H54N6O10S — CID 45107287

About (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide

(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide (PubChem CID 45107287) has the molecular formula C41H54N6O10S and a molecular weight of 822.98 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide
• PubChem CID: 45107287
• Molecular Formula: C41H54N6O10S
• Molecular Weight: 822.98 g/mol
• Exact Mass: 822.36
• IUPAC Name: (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-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]1CCCCCn1c(nc3cccc(OC)c3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H54N6O10S/c1-3-26-22-41(26,38(51)45-58(53,54)28-18-19-28)44-35(48)30-21-27-23-47(30)37(50)34(25-12-6-7-13-25)43-40(52)57-31-16-9-14-24(31)11-5-4-8-20-46-36(49)33-29(42-39(46)56-27)15-10-17-32(33)55-2/h3,10,15,17,24-28,30-31,34H,1,4-9,11-14,16,18-23H2,2H3,(H,43,52)(H,44,48)(H,45,51)/t24-,26-,27-,30+,31-,34+,41-/m1/s1
• InChIKey: ZBODHTYDVYOXCN-XKRDCBBSSA-N
• XLogP: 3.45
• TPSA: 204.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.98
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide?

The IUPAC name of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide (CID 45107287) is (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide.

What is the SMILES notation for (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide?

The canonical SMILES for (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-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]1CCCCCn1c(nc3cccc(OC)c3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide?

The InChIKey is ZBODHTYDVYOXCN-XKRDCBBSSA-N. The full InChI is InChI=1S/C41H54N6O10S/c1-3-26-22-41(26,38(51)45-58(53,54)28-18-19-28)44-35(48)30-21-27-23-47(30)37(50)34(25-12-6-7-13-25)43-40(52)57-31-16-9-14-24(31)11-5-4-8-20-46-36(49)33-29(42-39(46)56-27)15-10-17-32(33)55-2/h3,10,15,17,24-28,30-31,34H,1,4-9,11-14,16,18-23H2,2H3,(H,43,52)(H,44,48)(H,45,51)/t24-,26-,27-,30+,31-,34+,41-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide?

(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide has a molecular weight of 822.98 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide is sourced from PubChem (CID 45107287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).