(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

C41H49F5N6O10 — CID 157117470

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (PubChem CID 157117470) has the molecular formula C41H49F5N6O10 and a molecular weight of 880.86 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
• PubChem CID: 157117470
• Molecular Formula: C41H49F5N6O10
• Molecular Weight: 880.86 g/mol
• Exact Mass: 880.34
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
• SMILES: C[C@H]1CC2C(=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)N3CCCC3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C41H49F5N6O10/c1-20-13-31-40(60)61-23(4)33(39(59)51-12-6-7-30(51)38(58)50(5)34(22(3)53)36(56)47-21(2)37(57)52(31)19-20)49-35(55)29(16-25-14-26(42)18-27(43)15-25)48-32(54)17-24-8-10-28(11-9-24)62-41(44,45)46/h8-11,14-15,18,20-23,29-31,33-34,53H,6-7,12-13,16-17,19H2,1-5H3,(H,47,56)(H,48,54)(H,49,55)/t20-,21-,22-,23-,29-,30?,31?,33-,34-/m0/s1
• InChIKey: AHONMMXESPVIKY-JBIVHIPASA-N
• XLogP: 1.50
• TPSA: 203.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	880.86
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (CID 157117470) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is C[C@H]1CC2C(=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)N3CCCC3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?

The InChIKey is AHONMMXESPVIKY-JBIVHIPASA-N. The full InChI is InChI=1S/C41H49F5N6O10/c1-20-13-31-40(60)61-23(4)33(39(59)51-12-6-7-30(51)38(58)50(5)34(22(3)53)36(56)47-21(2)37(57)52(31)19-20)49-35(55)29(16-25-14-26(42)18-27(43)15-25)48-32(54)17-24-8-10-28(11-9-24)62-41(44,45)46/h8-11,14-15,18,20-23,29-31,33-34,53H,6-7,12-13,16-17,19H2,1-5H3,(H,47,56)(H,48,54)(H,49,55)/t20-,21-,22-,23-,29-,30?,31?,33-,34-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?

(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide has a molecular weight of 880.86 g/mol, XLogP of 1.50, 9 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)-N-[(3S,4S,9S,13S,16S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 157117470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).