(3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C33H40F3N5O6S — CID 162584181

About (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

(3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 162584181) has the molecular formula C33H40F3N5O6S and a molecular weight of 691.77 g/mol. Its IUPAC name is (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• PubChem CID: 162584181
• Molecular Formula: C33H40F3N5O6S
• Molecular Weight: 691.77 g/mol
• Exact Mass: 691.27
• IUPAC Name: (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• SMILES: C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C(F)(F)F)NCCCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H40F3N5O6S/c1-3-15-32(2,31(44)40-48(45,46)24-12-13-24)39-28(42)26-19-23-20-41(26)30(43)27(33(34,35)36)37-16-8-6-4-5-7-9-21-10-11-22-14-17-38-29(47-23)25(22)18-21/h3,7,9-11,14,17-18,23-24,26-27,37H,1,4-6,8,12-13,15-16,19-20H2,2H3,(H,39,42)(H,40,44)/b9-7-/t23-,26+,27?,32-/m1/s1
• InChIKey: YZYLFZUIFFWQDQ-JDZKEUGGSA-N
• XLogP: 3.75
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (CID 162584181) is (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C(F)(F)F)NCCCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The InChIKey is YZYLFZUIFFWQDQ-JDZKEUGGSA-N. The full InChI is InChI=1S/C33H40F3N5O6S/c1-3-15-32(2,31(44)40-48(45,46)24-12-13-24)39-28(42)26-19-23-20-41(26)30(43)27(33(34,35)36)37-16-8-6-4-5-7-9-21-10-11-22-14-17-38-29(47-23)25(22)18-21/h3,7,9-11,14,17-18,23-24,26-27,37H,1,4-6,8,12-13,15-16,19-20H2,2H3,(H,39,42)(H,40,44)/b9-7-/t23-,26+,27?,32-/m1/s1.

What are the key properties of (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

(3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 691.77 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 162584181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).