(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C41H47F5N6O10 — CID 152974776

About (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 152974776) has the molecular formula C41H47F5N6O10 and a molecular weight of 878.85 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• PubChem CID: 152974776
• Molecular Formula: C41H47F5N6O10
• Molecular Weight: 878.85 g/mol
• Exact Mass: 878.33
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• SMILES: C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C41H47F5N6O10/c1-21-13-31-40(59)61-23(3)34(39(58)50-10-4-5-30(50)38(57)51-11-12-60-20-32(51)36(55)47-22(2)37(56)52(31)19-21)49-35(54)29(16-25-14-26(42)18-27(43)15-25)48-33(53)17-24-6-8-28(9-7-24)62-41(44,45)46/h6-9,14-15,18,21-23,29-32,34H,4-5,10-13,16-17,19-20H2,1-3H3,(H,47,55)(H,48,53)(H,49,54)/t21-,22+,23+,29+,30+,31+,32+,34+/m1/s1
• InChIKey: UTERYDDHPGDWOG-FTHZZVFZSA-N
• XLogP: 1.52
• TPSA: 192.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	878.85
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 152974776) is (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The InChIKey is UTERYDDHPGDWOG-FTHZZVFZSA-N. The full InChI is InChI=1S/C41H47F5N6O10/c1-21-13-31-40(59)61-23(3)34(39(58)50-10-4-5-30(50)38(57)51-11-12-60-20-32(51)36(55)47-22(2)37(56)52(31)19-21)49-35(54)29(16-25-14-26(42)18-27(43)15-25)48-33(53)17-24-6-8-28(9-7-24)62-41(44,45)46/h6-9,14-15,18,21-23,29-32,34H,4-5,10-13,16-17,19-20H2,1-3H3,(H,47,55)(H,48,53)(H,49,54)/t21-,22+,23+,29+,30+,31+,32+,34+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 878.85 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 152974776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).