(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide

C42H54N6O9S — CID 25252744

About (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide (PubChem CID 25252744) has the molecular formula C42H54N6O9S and a molecular weight of 818.99 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide
• PubChem CID: 25252744
• Molecular Formula: C42H54N6O9S
• Molecular Weight: 818.99 g/mol
• Exact Mass: 818.37
• IUPAC Name: (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc4nccn4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H54N6O9S/c1-5-27-22-42(27,39(51)46-58(53,54)29-13-14-29)45-37(49)32-19-28-23-48(32)38(50)36(25-10-7-6-8-11-25)44-40(52)56-24-41(2,3)15-9-12-26-18-30-31(20-33(26)55-4)47-17-16-43-35(47)21-34(30)57-28/h5,16-18,20-21,25,27-29,32,36H,1,6-15,19,22-24H2,2-4H3,(H,44,52)(H,45,49)(H,46,51)/t27-,28-,32+,36+,42-/m1/s1
• InChIKey: NRWOZMXWHTZHDO-QGJPYHKQSA-N
• XLogP: 4.55
• TPSA: 186.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.99
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide (CID 25252744) is (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc4nccn4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide?

The InChIKey is NRWOZMXWHTZHDO-QGJPYHKQSA-N. The full InChI is InChI=1S/C42H54N6O9S/c1-5-27-22-42(27,39(51)46-58(53,54)29-13-14-29)45-37(49)32-19-28-23-48(32)38(50)36(25-10-7-6-8-11-25)44-40(52)56-24-41(2,3)15-9-12-26-18-30-31(20-33(26)55-4)47-17-16-43-35(47)21-34(30)57-28/h5,16-18,20-21,25,27-29,32,36H,1,6-15,19,22-24H2,2-4H3,(H,44,52)(H,45,49)(H,46,51)/t27-,28-,32+,36+,42-/m1/s1.

What are the key properties of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide?

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide has a molecular weight of 818.99 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide is sourced from PubChem (CID 25252744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).