(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

C41H49F3N6O9 — CID 147086853

About (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (PubChem CID 147086853) has the molecular formula C41H49F3N6O9 and a molecular weight of 826.87 g/mol. Its IUPAC name is (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
• PubChem CID: 147086853
• Molecular Formula: C41H49F3N6O9
• Molecular Weight: 826.87 g/mol
• Exact Mass: 826.35
• IUPAC Name: (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
• SMILES: C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccc(OC(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/C41H49F3N6O9/c1-24-19-33-40(57)58-23-30(38(55)49-18-8-12-32(49)39(56)48-17-7-6-11-31(48)36(53)45-25(2)37(54)50(33)22-24)47-35(52)29(20-26-9-4-3-5-10-26)46-34(51)21-27-13-15-28(16-14-27)59-41(42,43)44/h3-5,9-10,13-16,24-25,29-33H,6-8,11-12,17-23H2,1-2H3,(H,45,53)(H,46,51)(H,47,52)/t24-,25+,29+,30+,31+,32+,33+/m1/s1
• InChIKey: BHZZIQUPKRPNAW-IPEXGAJJSA-N
• XLogP: 2.01
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	826.87
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (CID 147086853) is (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccc(OC(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)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?

The InChIKey is BHZZIQUPKRPNAW-IPEXGAJJSA-N. The full InChI is InChI=1S/C41H49F3N6O9/c1-24-19-33-40(57)58-23-30(38(55)49-18-8-12-32(49)39(56)48-17-7-6-11-31(48)36(53)45-25(2)37(54)50(33)22-24)47-35(52)29(20-26-9-4-3-5-10-26)46-34(51)21-27-13-15-28(16-14-27)59-41(42,43)44/h3-5,9-10,13-16,24-25,29-33H,6-8,11-12,17-23H2,1-2H3,(H,45,53)(H,46,51)(H,47,52)/t24-,25+,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?

(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide has a molecular weight of 826.87 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 147086853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).