(1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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

C36H45N3O9S — CID 158215770

About (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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 158215770) has the molecular formula C36H45N3O9S and a molecular weight of 695.84 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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: 158215770
• Molecular Formula: C36H45N3O9S
• Molecular Weight: 695.84 g/mol
• Exact Mass: 695.29
• IUPAC Name: (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCOc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H45N3O9S/c1-5-23-19-36(23,34(43)38-49(44,45)26-10-11-26)20-30(40)29-17-25-21-39(29)33(42)28(35(2,3)4)18-31(41)47-15-7-6-14-46-24-9-8-22-12-13-37-32(48-25)27(22)16-24/h5,8-9,12-13,16,23,25-26,28-29H,1,6-7,10-11,14-15,17-21H2,2-4H3,(H,38,43)/t23-,25-,28-,29+,36-/m1/s1
• InChIKey: MTBMTHUETBQWOP-HZWSTDBFSA-N
• XLogP: 4.11
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.84
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
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,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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 158215770) is (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCOc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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 MTBMTHUETBQWOP-HZWSTDBFSA-N. The full InChI is InChI=1S/C36H45N3O9S/c1-5-23-19-36(23,34(43)38-49(44,45)26-10-11-26)20-30(40)29-17-25-21-39(29)33(42)28(35(2,3)4)18-31(41)47-15-7-6-14-46-24-9-8-22-12-13-37-32(48-25)27(22)16-24/h5,8-9,12-13,16,23,25-26,28-29H,1,6-7,10-11,14-15,17-21H2,2-4H3,(H,38,43)/t23-,25-,28-,29+,36-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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 695.84 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-2,11,16-trioxa-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 158215770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).