(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide

C40H48F5N7O10 — CID 134352272

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide (PubChem CID 134352272) has the molecular formula C40H48F5N7O10 and a molecular weight of 881.85 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
• PubChem CID: 134352272
• Molecular Formula: C40H48F5N7O10
• Molecular Weight: 881.85 g/mol
• Exact Mass: 881.34
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)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(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C40H48F5N7O10/c1-19-13-30-38(59)61-22(4)31(37(58)51-12-6-7-29(51)36(57)50(5)32(21(3)53)34(55)46-20(2)35(56)52(30)18-19)49-33(54)28(16-23-14-24(41)17-25(42)15-23)48-39(60)47-26-8-10-27(11-9-26)62-40(43,44)45/h8-11,14-15,17,19-22,28-32,53H,6-7,12-13,16,18H2,1-5H3,(H,46,55)(H,49,54)(H2,47,48,60)/t19-,20-,21+,22-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: TUYLBCJYVDIPFF-GVSWPNAXSA-N
• XLogP: 1.97
• TPSA: 216.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	881.85
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide (CID 134352272) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)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(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=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,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?

The InChIKey is TUYLBCJYVDIPFF-GVSWPNAXSA-N. The full InChI is InChI=1S/C40H48F5N7O10/c1-19-13-30-38(59)61-22(4)31(37(58)51-12-6-7-29(51)36(57)50(5)32(21(3)53)34(55)46-20(2)35(56)52(30)18-19)49-33(54)28(16-23-14-24(41)17-25(42)15-23)48-39(60)47-26-8-10-27(11-9-26)62-40(43,44)45/h8-11,14-15,17,19-22,28-32,53H,6-7,12-13,16,18H2,1-5H3,(H,46,55)(H,49,54)(H2,47,48,60)/t19-,20-,21+,22-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide?

(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide has a molecular weight of 881.85 g/mol, XLogP of 1.97, 8 rotatable bonds, 5 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,7S,9S,13S,16S,19S)-16-[(1R)-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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 134352272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).