(1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C47H57N3O8S — CID 123809585

About (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 123809585) has the molecular formula C47H57N3O8S and a molecular weight of 824.05 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 123809585
• Molecular Formula: C47H57N3O8S
• Molecular Weight: 824.05 g/mol
• Exact Mass: 823.39
• IUPAC Name: (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-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)OCCCCCCc1cc3c(cc(-c4ccccc4)nc3cc1C)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C47H57N3O8S/c1-3-34-27-47(34,46(54)49-59(55,56)36-19-20-36)28-42(51)41-24-35-29-50(41)45(53)37(31-14-9-6-10-15-31)25-44(52)57-21-13-5-4-8-18-33-23-38-40(22-30(33)2)48-39(26-43(38)58-35)32-16-11-7-12-17-32/h3,7,11-12,16-17,22-23,26,31,34-37,41H,1,4-6,8-10,13-15,18-21,24-25,27-29H2,2H3,(H,49,54)/t34-,35-,37+,41+,47-/m1/s1
• InChIKey: PZDGQQFMLCOGKF-JPOWNIAPSA-N
• XLogP: 7.56
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.05
LogP ≤ 5	7.56
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,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 123809585) is (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-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)OCCCCCCc1cc3c(cc(-c4ccccc4)nc3cc1C)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is PZDGQQFMLCOGKF-JPOWNIAPSA-N. The full InChI is InChI=1S/C47H57N3O8S/c1-3-34-27-47(34,46(54)49-59(55,56)36-19-20-36)28-42(51)41-24-35-29-50(41)45(53)37(31-14-9-6-10-15-31)25-44(52)57-21-13-5-4-8-18-33-23-38-40(22-30(33)2)48-39(26-43(38)58-35)32-16-11-7-12-17-32/h3,7,11-12,16-17,22-23,26,31,34-37,41H,1,4-6,8-10,13-15,18-21,24-25,27-29H2,2H3,(H,49,54)/t34-,35-,37+,41+,47-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 824.05 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,22-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123809585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).