(2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C42H51F3N6O9 — CID 146950618

About (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 146950618) has the molecular formula C42H51F3N6O9 and a molecular weight of 840.90 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• PubChem CID: 146950618
• Molecular Formula: C42H51F3N6O9
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.37
• IUPAC Name: (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-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](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/C42H51F3N6O9/c1-24-20-33-41(58)59-26(3)35(40(57)50-19-9-13-32(50)39(56)49-18-8-7-12-31(49)37(54)46-25(2)38(55)51(33)23-24)48-36(53)30(21-27-10-5-4-6-11-27)47-34(52)22-28-14-16-29(17-15-28)60-42(43,44)45/h4-6,10-11,14-17,24-26,30-33,35H,7-9,12-13,18-23H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t24-,25+,26+,30+,31+,32+,33+,35+/m1/s1
• InChIKey: AIQUSRZQPOFLON-OPHQQNMYSA-N
• XLogP: 2.40
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	840.90
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The IUPAC name of (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 146950618) is (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

What is the SMILES notation for (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The canonical SMILES for (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-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](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)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The InChIKey is AIQUSRZQPOFLON-OPHQQNMYSA-N. The full InChI is InChI=1S/C42H51F3N6O9/c1-24-20-33-41(58)59-26(3)35(40(57)50-19-9-13-32(50)39(56)49-18-8-7-12-31(49)37(54)46-25(2)38(55)51(33)23-24)48-36(53)30(21-27-10-5-4-6-11-27)47-34(52)22-28-14-16-29(17-15-28)60-42(43,44)45/h4-6,10-11,14-17,24-26,30-33,35H,7-9,12-13,18-23H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t24-,25+,26+,30+,31+,32+,33+,35+/m1/s1.

What are the key properties of (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

(2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 840.90 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-phenyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 146950618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).