(2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide

C46H36F3N5O6 — CID 59163083

IUPAC(2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide
SMILESCO[C@](C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H36F3N5O6/c1-22(2)35-41-53-37-38(60-41)44-29-14-8-13-27(26-12-7-9-24-16-17-28(34(24)26)33-21-50-40(37)58-33)36(29)54-43(44)59-32-18-15-23(19-30(32)44)20-31(39(55)52-35)51-42(56)45(57-3,46(47,48)49)25-10-5-4-6-11-25/h4-15,17-19,21-22,31,35,43,54H,16,20H2,1-3H3,(H,51,56)(H,52,55)/t31?,35-,43-,44?,45-/m0/s1
InChIKeyUYAZXHRFAHGNSE-FNPXWAMFSA-N
MW811.82 g/mol
LogP7.73
Rot. Bonds5

About (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide

(2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide (PubChem CID 59163083) has the molecular formula C46H36F3N5O6 and a molecular weight of 811.82 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide
PubChem CID59163083
Molecular FormulaC46H36F3N5O6
Molecular Weight811.82 g/mol
Exact Mass811.26
IUPAC Name(2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide
SMILESCO[C@](C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H36F3N5O6/c1-22(2)35-41-53-37-38(60-41)44-29-14-8-13-27(26-12-7-9-24-16-17-28(34(24)26)33-21-50-40(37)58-33)36(29)54-43(44)59-32-18-15-23(19-30(32)44)20-31(39(55)52-35)51-42(56)45(57-3,46(47,48)49)25-10-5-4-6-11-25/h4-15,17-19,21-22,31,35,43,54H,16,20H2,1-3H3,(H,51,56)(H,52,55)/t31?,35-,43-,44?,45-/m0/s1
InChIKeyUYAZXHRFAHGNSE-FNPXWAMFSA-N
XLogP7.73
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.82
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide (CID 59163083) is (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide is CO[C@](C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide?
The InChIKey is UYAZXHRFAHGNSE-FNPXWAMFSA-N. The full InChI is InChI=1S/C46H36F3N5O6/c1-22(2)35-41-53-37-38(60-41)44-29-14-8-13-27(26-12-7-9-24-16-17-28(34(24)26)33-21-50-40(37)58-33)36(29)54-43(44)59-32-18-15-23(19-30(32)44)20-31(39(55)52-35)51-42(56)45(57-3,46(47,48)49)25-10-5-4-6-11-25/h4-15,17-19,21-22,31,35,43,54H,16,20H2,1-3H3,(H,51,56)(H,52,55)/t31?,35-,43-,44?,45-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide?
(2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide has a molecular weight of 811.82 g/mol, XLogP of 7.73, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methoxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-13-yl]-2-phenylpropanamide is sourced from PubChem (CID 59163083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).