(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide

C41H50F5N7O8 — CID 146320816

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide (PubChem CID 146320816) has the molecular formula C41H50F5N7O8 and a molecular weight of 863.88 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
• PubChem CID: 146320816
• Molecular Formula: C41H50F5N7O8
• Molecular Weight: 863.88 g/mol
• Exact Mass: 863.36
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]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)Nc3ccc(C(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C41H50F5N7O8/c1-21-15-32-39(59)61-23(3)33(38(58)52-14-6-8-31(52)37(57)51-13-5-4-7-30(51)35(55)47-22(2)36(56)53(32)20-21)50-34(54)29(18-24-16-26(42)19-27(43)17-24)49-40(60)48-28-11-9-25(10-12-28)41(44,45)46/h9-12,16-17,19,21-23,29-33,35,47,55H,4-8,13-15,18,20H2,1-3H3,(H,50,54)(H2,48,49,60)/t21-,22-,23-,29-,30-,31-,32-,33-,35?/m0/s1
• InChIKey: WPWLTVUGCRCZJH-MHVUAKQDSA-N
• XLogP: 3.05
• TPSA: 189.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	863.88
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide (CID 146320816) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]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)Nc3ccc(C(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,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?

The InChIKey is WPWLTVUGCRCZJH-MHVUAKQDSA-N. The full InChI is InChI=1S/C41H50F5N7O8/c1-21-15-32-39(59)61-23(3)33(38(58)52-14-6-8-31(52)37(57)51-13-5-4-7-30(51)35(55)47-22(2)36(56)53(32)20-21)50-34(54)29(18-24-16-26(42)19-27(43)17-24)49-40(60)48-28-11-9-25(10-12-28)41(44,45)46/h9-12,16-17,19,21-23,29-33,35,47,55H,4-8,13-15,18,20H2,1-3H3,(H,50,54)(H2,48,49,60)/t21-,22-,23-,29-,30-,31-,32-,33-,35?/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?

(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide has a molecular weight of 863.88 g/mol, XLogP of 3.05, 6 rotatable bonds, 5 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,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 146320816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).