2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide

C34H34F3N5O6 — CID 59187588

IUPAC2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide
SMILESCCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2ncc(C(F)(F)F)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C34H34F3N5O6/c1-5-32(45,6-2)30(44)39-21-14-17-11-12-22-19(13-17)33(18-9-7-8-10-20(18)40-31(33)46-22)26-25(28-38-15-23(47-28)34(35,36)37)42-29(48-26)24(16(3)4)41-27(21)43/h7-13,15-16,21,24,31,40,45H,5-6,14H2,1-4H3,(H,39,44)(H,41,43)/t21-,24-,31-,33?/m0/s1
InChIKeyWLSYGTSUHXRAMK-HQDUCLMSSA-N
MW665.67 g/mol
LogP5.23
Rot. Bonds6

About 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide

2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide (PubChem CID 59187588) has the molecular formula C34H34F3N5O6 and a molecular weight of 665.67 g/mol. Its IUPAC name is 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide.

Molecular Properties

Compound Name2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide
PubChem CID59187588
Molecular FormulaC34H34F3N5O6
Molecular Weight665.67 g/mol
Exact Mass665.25
IUPAC Name2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide
SMILESCCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2ncc(C(F)(F)F)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C34H34F3N5O6/c1-5-32(45,6-2)30(44)39-21-14-17-11-12-22-19(13-17)33(18-9-7-8-10-20(18)40-31(33)46-22)26-25(28-38-15-23(47-28)34(35,36)37)42-29(48-26)24(16(3)4)41-27(21)43/h7-13,15-16,21,24,31,40,45H,5-6,14H2,1-4H3,(H,39,44)(H,41,43)/t21-,24-,31-,33?/m0/s1
InChIKeyWLSYGTSUHXRAMK-HQDUCLMSSA-N
XLogP5.23
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide?
The IUPAC name of 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide (CID 59187588) is 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide.
What is the SMILES notation for 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide?
The canonical SMILES for 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide is CCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2ncc(C(F)(F)F)o2)[C@H](C(C)C)NC1=O.
What is the InChIKey of 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide?
The InChIKey is WLSYGTSUHXRAMK-HQDUCLMSSA-N. The full InChI is InChI=1S/C34H34F3N5O6/c1-5-32(45,6-2)30(44)39-21-14-17-11-12-22-19(13-17)33(18-9-7-8-10-20(18)40-31(33)46-22)26-25(28-38-15-23(47-28)34(35,36)37)42-29(48-26)24(16(3)4)41-27(21)43/h7-13,15-16,21,24,31,40,45H,5-6,14H2,1-4H3,(H,39,44)(H,41,43)/t21-,24-,31-,33?/m0/s1.
What are the key properties of 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide?
2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide has a molecular weight of 665.67 g/mol, XLogP of 5.23, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hydroxy-N-[(9S,16S,19S)-17-oxo-19-propan-2-yl-22-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide is sourced from PubChem (CID 59187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).