(2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

C39H48F5N7O9 — CID 137491795

About (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (PubChem CID 137491795) has the molecular formula C39H48F5N7O9 and a molecular weight of 853.84 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• PubChem CID: 137491795
• Molecular Formula: C39H48F5N7O9
• Molecular Weight: 853.84 g/mol
• Exact Mass: 853.34
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• SMILES: C[C@H]1CC2C(=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)C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C39H48F5N7O9/c1-19-13-30-37(57)59-22(4)31(36(56)50-12-6-7-29(50)35(55)49(5)21(3)32(52)45-20(2)34(54)51(30)18-19)48-33(53)28(16-23-14-24(40)17-25(41)15-23)47-38(58)46-26-8-10-27(11-9-26)60-39(42,43)44/h8-11,14-15,17,19-22,28-31,38,46-47,58H,6-7,12-13,16,18H2,1-5H3,(H,45,52)(H,48,53)/t19-,20-,21-,22-,28-,29-,30?,31-,38?/m0/s1
• InChIKey: MTQIPDYFCZKCCZ-DBVYMFIMSA-N
• XLogP: 1.76
• TPSA: 198.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.84
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (CID 137491795) is (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is C[C@H]1CC2C(=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)C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The InChIKey is MTQIPDYFCZKCCZ-DBVYMFIMSA-N. The full InChI is InChI=1S/C39H48F5N7O9/c1-19-13-30-37(57)59-22(4)31(36(56)50-12-6-7-29(50)35(55)49(5)21(3)32(52)45-20(2)34(54)51(30)18-19)48-33(53)28(16-23-14-24(40)17-25(41)15-23)47-38(58)46-26-8-10-27(11-9-26)60-39(42,43)44/h8-11,14-15,17,19-22,28-31,38,46-47,58H,6-7,12-13,16,18H2,1-5H3,(H,45,52)(H,48,53)/t19-,20-,21-,22-,28-,29-,30?,31-,38?/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide has a molecular weight of 853.84 g/mol, XLogP of 1.76, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[hydroxy-[4-(trifluoromethoxy)anilino]methyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is sourced from PubChem (CID 137491795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).