(2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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

C40H48F3N7O10 — CID 121480051

About (2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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 121480051) has the molecular formula C40H48F3N7O10 and a molecular weight of 843.86 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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: 121480051
• Molecular Formula: C40H48F3N7O10
• Molecular Weight: 843.86 g/mol
• Exact Mass: 843.34
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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)Nc3ccc(OCF)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C40H48F3N7O10/c1-21-13-31-39(56)60-23(3)33(38(55)48-10-4-5-30(48)37(54)49-11-12-58-19-32(49)35(52)44-22(2)36(53)50(31)18-21)47-34(51)29(16-24-14-25(42)17-26(43)15-24)46-40(57)45-27-6-8-28(9-7-27)59-20-41/h6-9,14-15,17,21-23,29-33H,4-5,10-13,16,18-20H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22+,23+,29+,30+,31+,32+,33+/m1/s1
• InChIKey: DHSOWMJVFXYLTR-HCIPLZSCSA-N
• XLogP: 1.39
• TPSA: 205.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	843.86
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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 121480051) is (2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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)Nc3ccc(OCF)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-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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 DHSOWMJVFXYLTR-HCIPLZSCSA-N. The full InChI is InChI=1S/C40H48F3N7O10/c1-21-13-31-39(56)60-23(3)33(38(55)48-10-4-5-30(48)37(54)49-11-12-58-19-32(49)35(52)44-22(2)36(53)50(31)18-21)47-34(51)29(16-24-14-25(42)17-26(43)15-24)46-40(57)45-27-6-8-28(9-7-27)59-20-41/h6-9,14-15,17,21-23,29-33H,4-5,10-13,16,18-20H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22+,23+,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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 843.86 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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 121480051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).