(1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C43H57N3O8S — CID 58128096

About (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58128096) has the molecular formula C43H57N3O8S and a molecular weight of 776.01 g/mol. Its IUPAC name is (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58128096
• Molecular Formula: C43H57N3O8S
• Molecular Weight: 776.01 g/mol
• Exact Mass: 775.39
• IUPAC Name: (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)OCC(C)(C)CCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H57N3O8S/c1-4-31-24-43(31,41(50)45-55(51,52)33-16-17-33)25-37(47)36-22-32-26-46(36)40(49)35(29-12-8-5-9-13-29)23-38(48)53-27-42(2,3)19-10-6-7-11-28-14-15-30-18-20-44-39(54-32)34(30)21-28/h4,14-15,18,20-21,29,31-33,35-36H,1,5-13,16-17,19,22-27H2,2-3H3,(H,45,50)/t31-,32+,35-,36-,43+/m0/s1
• InChIKey: ZZFGYFKNMDBRGQ-YUKLGMMVSA-N
• XLogP: 6.62
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.01
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
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 (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58128096) is (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)OCC(C)(C)CCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is ZZFGYFKNMDBRGQ-YUKLGMMVSA-N. The full InChI is InChI=1S/C43H57N3O8S/c1-4-31-24-43(31,41(50)45-55(51,52)33-16-17-33)25-37(47)36-22-32-26-46(36)40(49)35(29-12-8-5-9-13-29)23-38(48)53-27-42(2,3)19-10-6-7-11-28-14-15-30-18-20-44-39(54-32)34(30)21-28/h4,14-15,18,20-21,29,31-33,35-36H,1,5-13,16-17,19,22-27H2,2-3H3,(H,45,50)/t31-,32+,35-,36-,43+/m0/s1.

What are the key properties of (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 776.01 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[2-[(3R,5S,8S)-8-cyclohexyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,25-diazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58128096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).