(4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide

C44H58N6O9S — CID 123613775

About (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide

(4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide (PubChem CID 123613775) has the molecular formula C44H58N6O9S and a molecular weight of 847.05 g/mol. Its IUPAC name is (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide
• PubChem CID: 123613775
• Molecular Formula: C44H58N6O9S
• Molecular Weight: 847.05 g/mol
• Exact Mass: 846.40
• IUPAC Name: (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCCCC=Cc1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H58N6O9S/c1-3-31-26-44(31,42(53)48-60(55,56)35-16-17-35)47-39(51)37-25-34-27-50(37)41(52)38(28-11-8-6-9-12-28)46-43(54)49-20-18-32(19-21-49)58-22-10-5-4-7-13-30-23-29-14-15-33(57-2)24-36(29)45-40(30)59-34/h3,7,13-15,23-24,28,31-32,34-35,37-38H,1,4-6,8-12,16-22,25-27H2,2H3,(H,46,54)(H,47,51)(H,48,53)/t31-,34-,37+,38+,44-/m1/s1
• InChIKey: MJEZXRWIJLYZAX-OIRQBFCHSA-N
• XLogP: 4.60
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	847.05
LogP ≤ 5	4.60
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 (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide?

The IUPAC name of (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide (CID 123613775) is (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide.

What is the SMILES notation for (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide?

The canonical SMILES for (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCCCC=Cc1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide?

The InChIKey is MJEZXRWIJLYZAX-OIRQBFCHSA-N. The full InChI is InChI=1S/C44H58N6O9S/c1-3-31-26-44(31,42(53)48-60(55,56)35-16-17-35)47-39(51)37-25-34-27-50(37)41(52)38(28-11-8-6-9-12-28)46-43(54)49-20-18-32(19-21-49)58-22-10-5-4-7-13-30-23-29-14-15-33(57-2)24-36(29)45-40(30)59-34/h3,7,13-15,23-24,28,31-32,34-35,37-38H,1,4-6,8-12,16-22,25-27H2,2H3,(H,46,54)(H,47,51)(H,48,53)/t31-,34-,37+,38+,44-/m1/s1.

What are the key properties of (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide?

(4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide has a molecular weight of 847.05 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9R)-4-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-15-methoxy-2,5-dioxo-10,27-dioxa-1,3,6,12-tetrazapentacyclo[26.2.2.16,9.011,20.013,18]tritriaconta-11(20),12,14,16,18,21-hexaene-7-carboxamide is sourced from PubChem (CID 123613775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).