(1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-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

C45H55N3O8S — CID 123273767

About (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-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-tert-butyl-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 123273767) has the molecular formula C45H55N3O8S and a molecular weight of 798.01 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-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-tert-butyl-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: 123273767
• Molecular Formula: C45H55N3O8S
• Molecular Weight: 798.01 g/mol
• Exact Mass: 797.37
• IUPAC Name: (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-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](C(C)(C)C)CC(=O)OCCCCCCc1cc3c(cc(-c4ccccc4)nc3cc1C)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H55N3O8S/c1-6-31-25-45(31,43(52)47-57(53,54)33-17-18-33)26-39(49)38-22-32-27-48(38)42(51)35(44(3,4)5)23-41(50)55-19-13-8-7-10-16-30-21-34-37(20-28(30)2)46-36(24-40(34)56-32)29-14-11-9-12-15-29/h6,9,11-12,14-15,20-21,24,31-33,35,38H,1,7-8,10,13,16-19,22-23,25-27H2,2-5H3,(H,47,52)/t31-,32-,35-,38+,45-/m1/s1
• InChIKey: JFMONBVATRGDOF-ODQGSKBCSA-N
• XLogP: 7.03
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.01
LogP ≤ 5	7.03
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-tert-butyl-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-tert-butyl-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 123273767) is (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-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-tert-butyl-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-tert-butyl-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](C(C)(C)C)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-tert-butyl-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 JFMONBVATRGDOF-ODQGSKBCSA-N. The full InChI is InChI=1S/C45H55N3O8S/c1-6-31-25-45(31,43(52)47-57(53,54)33-17-18-33)26-39(49)38-22-32-27-48(38)42(51)35(44(3,4)5)23-41(50)55-19-13-8-7-10-16-30-21-34-37(20-28(30)2)46-36(24-40(34)56-32)29-14-11-9-12-15-29/h6,9,11-12,14-15,20-21,24,31-33,35,38H,1,7-8,10,13,16-19,22-23,25-27H2,2-5H3,(H,47,52)/t31-,32-,35-,38+,45-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-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-tert-butyl-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 798.01 g/mol, XLogP of 7.03, 8 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-tert-butyl-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 123273767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).