(2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide

C38H48F3N3O9S — CID 58128183

About (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide

(2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide (PubChem CID 58128183) has the molecular formula C38H48F3N3O9S and a molecular weight of 779.87 g/mol. Its IUPAC name is (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide
• PubChem CID: 58128183
• Molecular Formula: C38H48F3N3O9S
• Molecular Weight: 779.87 g/mol
• Exact Mass: 779.31
• IUPAC Name: (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide
• SMILES: CCC[C@@](C)(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCC/C=C\c1cc(OC(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H48F3N3O9S/c1-6-14-37(5,35(48)43-54(49,50)25-11-12-25)21-30(45)29-19-24-22-44(29)34(47)28(36(2,3)4)20-32(46)51-16-9-7-8-10-23-17-27-26(13-15-42-33(27)52-24)31(18-23)53-38(39,40)41/h8,10,13,15,17-18,24-25,28-29H,6-7,9,11-12,14,16,19-22H2,1-5H3,(H,43,48)/b10-8-/t24-,28-,29+,37+/m1/s1
• InChIKey: WCWPTRGFJDQXLZ-UEXGOROXSA-N
• XLogP: 6.26
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.87
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide?

The IUPAC name of (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide (CID 58128183) is (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide.

What is the SMILES notation for (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide?

The canonical SMILES for (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide is CCC[C@@](C)(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCC/C=C\c1cc(OC(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide?

The InChIKey is WCWPTRGFJDQXLZ-UEXGOROXSA-N. The full InChI is InChI=1S/C38H48F3N3O9S/c1-6-14-37(5,35(48)43-54(49,50)25-11-12-25)21-30(45)29-19-24-22-44(29)34(47)28(36(2,3)4)20-32(46)51-16-9-7-8-10-23-17-27-26(13-15-42-33(27)52-24)31(18-23)53-38(39,40)41/h8,10,13,15,17-18,24-25,28-29H,6-7,9,11-12,14,16,19-22H2,1-5H3,(H,43,48)/b10-8-/t24-,28-,29+,37+/m1/s1.

What are the key properties of (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide?

(2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide has a molecular weight of 779.87 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-methylpentanamide is sourced from PubChem (CID 58128183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).