(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide

C41H52N6O10S — CID 45107531

About (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide

(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide (PubChem CID 45107531) has the molecular formula C41H52N6O10S and a molecular weight of 820.97 g/mol. Its IUPAC name is (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide
• PubChem CID: 45107531
• Molecular Formula: C41H52N6O10S
• Molecular Weight: 820.97 g/mol
• Exact Mass: 820.35
• IUPAC Name: (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-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]1CC/C=C/Cc1c(nc3cc(OC)ccn3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H52N6O10S/c1-3-26-22-41(26,39(51)45-58(53,54)29-16-17-29)44-35(48)31-20-28-23-47(31)38(50)34(25-11-7-8-12-25)43-40(52)57-32-15-9-13-24(32)10-5-4-6-14-30-36(56-28)42-33-21-27(55-2)18-19-46(33)37(30)49/h3-4,6,18-19,21,24-26,28-29,31-32,34H,1,5,7-17,20,22-23H2,2H3,(H,43,52)(H,44,48)(H,45,51)/b6-4+/t24-,26-,28-,31+,32-,34+,41-/m1/s1
• InChIKey: HYKQNEXHMPOBGW-HVCQXBPGSA-N
• XLogP: 3.07
• TPSA: 203.81 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	820.97
LogP ≤ 5	3.07
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,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide?

The IUPAC name of (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide (CID 45107531) is (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide.

What is the SMILES notation for (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide?

The canonical SMILES for (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-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]1CC/C=C/Cc1c(nc3cc(OC)ccn3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide?

The InChIKey is HYKQNEXHMPOBGW-HVCQXBPGSA-N. The full InChI is InChI=1S/C41H52N6O10S/c1-3-26-22-41(26,39(51)45-58(53,54)29-16-17-29)44-35(48)31-20-28-23-47(31)38(50)34(25-11-7-8-12-25)43-40(52)57-32-15-9-13-24(32)10-5-4-6-14-30-36(56-28)42-33-21-27(55-2)18-19-46(33)37(30)49/h3-4,6,18-19,21,24-26,28-29,31-32,34H,1,5,7-17,20,22-23H2,2H3,(H,43,52)(H,44,48)(H,45,51)/b6-4+/t24-,26-,28-,31+,32-,34+,41-/m1/s1.

What are the key properties of (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide?

(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide has a molecular weight of 820.97 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14E,18S,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide is sourced from PubChem (CID 45107531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).