(2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide

C50H55F3N6O8SSi — CID 134944245

About (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide

(2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide (PubChem CID 134944245) has the molecular formula C50H55F3N6O8SSi and a molecular weight of 985.17 g/mol. Its IUPAC name is (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide.

Molecular Properties

• Compound Name: (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide
• PubChem CID: 134944245
• Molecular Formula: C50H55F3N6O8SSi
• Molecular Weight: 985.17 g/mol
• Exact Mass: 984.35
• IUPAC Name: (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide
• SMILES: CC(C)C(O[Si](C(C)C)(C(C)C)C(C)C)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3S(=O)(=O)C(F)(F)F)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C50H55F3N6O8SSi/c1-23(2)39-47-57-41-43(66-47)49-32-15-11-14-30(29-13-12-16-35-38(29)31(37-21-54-46(41)64-37)22-59(35)68(62,63)50(51,52)53)40(32)58-48(49)65-36-18-17-28(19-33(36)49)20-34(44(60)56-39)55-45(61)42(24(3)4)67-69(25(5)6,26(7)8)27(9)10/h11-19,21-27,34,39,42,48,58H,20H2,1-10H3,(H,55,61)(H,56,60)
• InChIKey: ZRLLEVSCASGAHF-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 179.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.17
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide?

The IUPAC name of (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide (CID 134944245) is (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide.

What is the SMILES notation for (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide?

The canonical SMILES for (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide is CC(C)C(O[Si](C(C)C)(C(C)C)C(C)C)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3S(=O)(=O)C(F)(F)F)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide?

The InChIKey is ZRLLEVSCASGAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55F3N6O8SSi/c1-23(2)39-47-57-41-43(66-47)49-32-15-11-14-30(29-13-12-16-35-38(29)31(37-21-54-46(41)64-37)22-59(35)68(62,63)50(51,52)53)40(32)58-48(49)65-36-18-17-28(19-33(36)49)20-34(44(60)56-39)55-45(61)42(24(3)4)67-69(25(5)6,26(7)8)27(9)10/h11-19,21-27,34,39,42,48,58H,20H2,1-10H3,(H,55,61)(H,56,60).

What are the key properties of (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide?

(2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide has a molecular weight of 985.17 g/mol, XLogP of 10.18, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-N-[(10S,13S,21S)-12-oxo-10-propan-2-yl-34-(trifluoromethylsulfonyl)-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-tri(propan-2-yl)silyloxybutanamide is sourced from PubChem (CID 134944245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).