(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C42H50N6O8S — CID 90961311

About (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 90961311) has the molecular formula C42H50N6O8S and a molecular weight of 798.96 g/mol. Its IUPAC name is (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• PubChem CID: 90961311
• Molecular Formula: C42H50N6O8S
• Molecular Weight: 798.96 g/mol
• Exact Mass: 798.34
• IUPAC Name: (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)N(C)CCCC=Cc1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H50N6O8S/c1-6-28-23-42(28,40(51)46-57(53,54)30-16-17-30)45-38(49)34-20-29-24-48(34)39(50)37(25(2)3)44-41(52)47(4)18-12-8-11-15-27-19-31-33(22-35(27)55-5)43-32(21-36(31)56-29)26-13-9-7-10-14-26/h6-7,9-11,13-15,19,21-22,25,28-30,34,37H,1,8,12,16-18,20,23-24H2,2-5H3,(H,44,52)(H,45,49)(H,46,51)/t28-,29-,34+,37+,42-/m1/s1
• InChIKey: NVPPJBPUASLVGE-KJMXVQILSA-N
• XLogP: 4.40
• TPSA: 176.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.96
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (CID 90961311) is (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)N(C)CCCC=Cc1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The InChIKey is NVPPJBPUASLVGE-KJMXVQILSA-N. The full InChI is InChI=1S/C42H50N6O8S/c1-6-28-23-42(28,40(51)46-57(53,54)30-16-17-30)45-38(49)34-20-29-24-48(34)39(50)37(25(2)3)44-41(52)47(4)18-12-8-11-15-27-19-31-33(22-35(27)55-5)43-32(21-36(31)56-29)26-13-9-7-10-14-26/h6-7,9-11,13-15,19,21-22,25,28-30,34,37H,1,8,12,16-18,20,23-24H2,2-5H3,(H,44,52)(H,45,49)(H,46,51)/t28-,29-,34+,37+,42-/m1/s1.

What are the key properties of (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 798.96 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 90961311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).