(1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide

C42H54N6O9S — CID 59287193

About (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide

(1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide (PubChem CID 59287193) has the molecular formula C42H54N6O9S and a molecular weight of 818.99 g/mol. Its IUPAC name is (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide.

Molecular Properties

• Compound Name: (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide
• PubChem CID: 59287193
• Molecular Formula: C42H54N6O9S
• Molecular Weight: 818.99 g/mol
• Exact Mass: 818.37
• IUPAC Name: (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H54N6O9S/c1-3-29-23-42(29,40(51)46-58(53,54)33-15-16-33)45-37(49)35-22-32-25-48(35)39(50)36(26-10-6-4-7-11-26)44-41(52)47-18-17-31(24-47)56-19-9-5-8-12-28-20-27-13-14-30(55-2)21-34(27)43-38(28)57-32/h3,8,12-14,20-21,26,29,31-33,35-36H,1,4-7,9-11,15-19,22-25H2,2H3,(H,44,52)(H,45,49)(H,46,51)/b12-8+/t29-,31-,32+,35-,36-,42+/m0/s1
• InChIKey: KAXPYYJGJHOQJG-KMVOURHRSA-N
• XLogP: 3.82
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.99
LogP ≤ 5	3.82
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-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide?

The IUPAC name of (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide (CID 59287193) is (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide.

What is the SMILES notation for (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide?

The canonical SMILES for (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide?

The InChIKey is KAXPYYJGJHOQJG-KMVOURHRSA-N. The full InChI is InChI=1S/C42H54N6O9S/c1-3-29-23-42(29,40(51)46-58(53,54)33-15-16-33)45-37(49)35-22-32-25-48(35)39(50)36(26-10-6-4-7-11-26)44-41(52)47-18-17-31(24-47)56-19-9-5-8-12-28-20-27-13-14-30(55-2)21-34(27)43-38(28)57-32/h3,8,12-14,20-21,26,29,31-33,35-36H,1,4-7,9-11,15-19,22-25H2,2H3,(H,44,52)(H,45,49)(H,46,51)/b12-8+/t29-,31-,32+,35-,36-,42+/m0/s1.

What are the key properties of (1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide?

(1R,13E,19S,25S,28S)-25-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide has a molecular weight of 818.99 g/mol, XLogP of 3.82, 8 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-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide is sourced from PubChem (CID 59287193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).