(1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide

C43H59N5O9S — CID 70304270

About (1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide

(1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide (PubChem CID 70304270) has the molecular formula C43H59N5O9S and a molecular weight of 822.04 g/mol. Its IUPAC name is (1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide
• PubChem CID: 70304270
• Molecular Formula: C43H59N5O9S
• Molecular Weight: 822.04 g/mol
• Exact Mass: 821.40
• IUPAC Name: (1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@]1(C)CCCC1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H59N5O9S/c1-4-28-24-43(28,40(51)47-58(53,54)32-17-18-32)46-38(49)35-23-31-25-48(35)39(50)37(26-11-8-9-12-26)45-41(52)57-42(2)20-10-14-29(42)13-6-5-7-15-34-36(56-31)22-27-21-30(55-3)16-19-33(27)44-34/h16,19,21-22,26,28-29,31-32,35,37H,4-15,17-18,20,23-25H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/t28-,29?,31-,35+,37+,42-,43-/m1/s1
• InChIKey: HOFVDMHBOWYOAV-XUGPYOKHSA-N
• XLogP: 5.45
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide?

The IUPAC name of (1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide (CID 70304270) is (1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide.

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

The canonical SMILES for (1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@]1(C)CCCC1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is HOFVDMHBOWYOAV-XUGPYOKHSA-N. The full InChI is InChI=1S/C43H59N5O9S/c1-4-28-24-43(28,40(51)47-58(53,54)32-17-18-32)46-38(49)35-23-31-25-48(35)39(50)37(26-11-8-9-12-26)45-41(52)57-42(2)20-10-14-29(42)13-6-5-7-15-34-36(56-31)22-27-21-30(55-3)16-19-33(27)44-34/h16,19,21-22,26,28-29,31-32,35,37H,4-15,17-18,20,23-25H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/t28-,29?,31-,35+,37+,42-,43-/m1/s1.

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

(1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide has a molecular weight of 822.04 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide is sourced from PubChem (CID 70304270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).