(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide

C40H46F5N7O9 — CID 121480029

IUPAC(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
SMILESC[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C40H46F5N7O9/c1-21-14-32-38(58)60-20-29(36(56)51-13-5-7-31(51)37(57)50-12-4-3-6-30(50)34(54)46-22(2)35(55)52(32)19-21)48-33(53)28(17-23-15-24(41)18-25(42)16-23)49-39(59)47-26-8-10-27(11-9-26)61-40(43,44)45/h8-11,15-16,18,21-22,28-32H,3-7,12-14,17,19-20H2,1-2H3,(H,46,54)(H,48,53)(H2,47,49,59)/t21-,22-,28-,29-,30-,31-,32-/m0/s1
InChIKeyGJKQBEFTWNAPIY-MLQIYEICSA-N
MW863.84 g/mol
LogP2.75
Rot. Bonds7

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide (PubChem CID 121480029) has the molecular formula C40H46F5N7O9 and a molecular weight of 863.84 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
PubChem CID121480029
Molecular FormulaC40H46F5N7O9
Molecular Weight863.84 g/mol
Exact Mass863.33
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
SMILESC[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C40H46F5N7O9/c1-21-14-32-38(58)60-20-29(36(56)51-13-5-7-31(51)37(57)50-12-4-3-6-30(50)34(54)46-22(2)35(55)52(32)19-21)48-33(53)28(17-23-15-24(41)18-25(42)16-23)49-39(59)47-26-8-10-27(11-9-26)61-40(43,44)45/h8-11,15-16,18,21-22,28-32H,3-7,12-14,17,19-20H2,1-2H3,(H,46,54)(H,48,53)(H2,47,49,59)/t21-,22-,28-,29-,30-,31-,32-/m0/s1
InChIKeyGJKQBEFTWNAPIY-MLQIYEICSA-N
XLogP2.75
TPSA195.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500863.84
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide (CID 121480029) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide is C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?
The InChIKey is GJKQBEFTWNAPIY-MLQIYEICSA-N. The full InChI is InChI=1S/C40H46F5N7O9/c1-21-14-32-38(58)60-20-29(36(56)51-13-5-7-31(51)37(57)50-12-4-3-6-30(50)34(54)46-22(2)35(55)52(32)19-21)48-33(53)28(17-23-15-24(41)18-25(42)16-23)49-39(59)47-26-8-10-27(11-9-26)61-40(43,44)45/h8-11,15-16,18,21-22,28-32H,3-7,12-14,17,19-20H2,1-2H3,(H,46,54)(H,48,53)(H2,47,49,59)/t21-,22-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?
(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide has a molecular weight of 863.84 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 121480029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).