(1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C37H47N3O9S — CID 123279653

About (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 123279653) has the molecular formula C37H47N3O9S and a molecular weight of 709.86 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 123279653
• Molecular Formula: C37H47N3O9S
• Molecular Weight: 709.86 g/mol
• Exact Mass: 709.30
• IUPAC Name: (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)C1C[C@@H]2CN1C(=O)C(C(C)(C)C)CC(=O)OCCCCC(O)c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H47N3O9S/c1-5-24-19-37(24,35(45)39-50(46,47)26-11-12-26)20-31(42)29-17-25-21-40(29)34(44)28(36(2,3)4)18-32(43)48-15-7-6-8-30(41)23-10-9-22-13-14-38-33(49-25)27(22)16-23/h5,9-10,13-14,16,24-26,28-30,41H,1,6-8,11-12,15,17-21H2,2-4H3,(H,39,45)/t24-,25-,28?,29?,30?,37-/m1/s1
• InChIKey: KMYJCKBBQMIJFN-UDIZNBCPSA-N
• XLogP: 4.16
• TPSA: 169.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.86
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 123279653) is (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)C1C[C@@H]2CN1C(=O)C(C(C)(C)C)CC(=O)OCCCCC(O)c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is KMYJCKBBQMIJFN-UDIZNBCPSA-N. The full InChI is InChI=1S/C37H47N3O9S/c1-5-24-19-37(24,35(45)39-50(46,47)26-11-12-26)20-31(42)29-17-25-21-40(29)34(44)28(36(2,3)4)18-32(43)48-15-7-6-8-30(41)23-10-9-22-13-14-38-33(49-25)27(22)16-23/h5,9-10,13-14,16,24-26,28-30,41H,1,6-8,11-12,15,17-21H2,2-4H3,(H,39,45)/t24-,25-,28?,29?,30?,37-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 709.86 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(3R)-8-tert-butyl-16-hydroxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123279653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).