(1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide

C39H49N7O8S — CID 66896072

About (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide

(1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide (PubChem CID 66896072) has the molecular formula C39H49N7O8S and a molecular weight of 775.93 g/mol. Its IUPAC name is (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide.

Molecular Properties

• Compound Name: (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide
• PubChem CID: 66896072
• Molecular Formula: C39H49N7O8S
• Molecular Weight: 775.93 g/mol
• Exact Mass: 775.34
• IUPAC Name: (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H49N7O8S/c1-2-25-21-39(25,37(49)44-55(51,52)28-15-16-28)43-34(47)32-20-27-23-46(32)36(48)33(24-10-5-6-11-24)42-38(50)45-18-17-26(22-45)53-19-9-3-4-14-31-35(54-27)41-30-13-8-7-12-29(30)40-31/h2,4,7-8,12-14,24-28,32-33H,1,3,5-6,9-11,15-23H2,(H,42,50)(H,43,47)(H,44,49)/b14-4+/t25-,26+,27-,32+,33+,39-/m1/s1
• InChIKey: BNHQTOWGOQZIBN-FTDWRUKKSA-N
• XLogP: 2.81
• TPSA: 189.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.93
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
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,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide?

The IUPAC name of (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide (CID 66896072) is (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide.

What is the SMILES notation for (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide?

The canonical SMILES for (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide?

The InChIKey is BNHQTOWGOQZIBN-FTDWRUKKSA-N. The full InChI is InChI=1S/C39H49N7O8S/c1-2-25-21-39(25,37(49)44-55(51,52)28-15-16-28)43-34(47)32-20-27-23-46(32)36(48)33(24-10-5-6-11-24)42-38(50)45-18-17-26(22-45)53-19-9-3-4-14-31-35(54-27)41-30-13-8-7-12-29(30)40-31/h2,4,7-8,12-14,24-28,32-33H,1,3,5-6,9-11,15-23H2,(H,42,50)(H,43,47)(H,44,49)/b14-4+/t25-,26+,27-,32+,33+,39-/m1/s1.

What are the key properties of (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide?

(1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide has a molecular weight of 775.93 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,26-dioxo-2,18-dioxa-4,11,22,24,27-pentazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3,5,7,9,11,13-hexaene-28-carboxamide is sourced from PubChem (CID 66896072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).