(5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide

C43H51N5O8S — CID 90909833

About (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide

(5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide (PubChem CID 90909833) has the molecular formula C43H51N5O8S and a molecular weight of 797.98 g/mol. Its IUPAC name is (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide
• PubChem CID: 90909833
• Molecular Formula: C43H51N5O8S
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.35
• IUPAC Name: (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCCC=Cc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H51N5O8S/c1-3-5-17-35-40(50)48-27-31(24-37(48)39(49)46-43(26-30(43)4-2)41(51)47-57(53,54)32-19-20-32)56-38-25-36(29-15-11-9-12-16-29)44-34-21-18-28(23-33(34)38)14-10-7-6-8-13-22-55-42(52)45-35/h4,9-12,14-16,18,21,23,25,30-32,35,37H,2-3,5-8,13,17,19-20,22,24,26-27H2,1H3,(H,45,52)(H,46,49)(H,47,51)/t30-,31?,35+,37+,43-/m1/s1
• InChIKey: BXXYGHCLGOWNOW-FTMRASQBSA-N
• XLogP: 5.79
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	5.79
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 (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide?

The IUPAC name of (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide (CID 90909833) is (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide.

What is the SMILES notation for (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide?

The canonical SMILES for (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCCC=Cc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide?

The InChIKey is BXXYGHCLGOWNOW-FTMRASQBSA-N. The full InChI is InChI=1S/C43H51N5O8S/c1-3-5-17-35-40(50)48-27-31(24-37(48)39(49)46-43(26-30(43)4-2)41(51)47-57(53,54)32-19-20-32)56-38-25-36(29-15-11-9-12-16-29)44-34-21-18-28(23-33(34)38)14-10-7-6-8-13-22-55-42(52)45-35/h4,9-12,14-16,18,21,23,25,30-32,35,37H,2-3,5-8,13,17,19-20,22,24,26-27H2,1H3,(H,45,52)(H,46,49)(H,47,51)/t30-,31?,35+,37+,43-/m1/s1.

What are the key properties of (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide?

(5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide has a molecular weight of 797.98 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide is sourced from PubChem (CID 90909833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).