(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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

C41H52F2N6O8 — CID 148502988

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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 148502988) has the molecular formula C41H52F2N6O8 and a molecular weight of 794.90 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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: 148502988
• Molecular Formula: C41H52F2N6O8
• Molecular Weight: 794.90 g/mol
• Exact Mass: 794.38
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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: CCc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCCC3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)CC3C(=O)O[C@H]2C)cc1
• InChI: InChI=1S/C41H52F2N6O8/c1-7-26-10-12-27(13-11-26)19-34(50)45-31(18-28-16-29(42)20-30(43)17-28)37(52)46-35-25(5)57-41(56)33-15-22(2)21-49(33)38(53)23(3)44-36(51)24(4)47(6)39(54)32-9-8-14-48(32)40(35)55/h10-13,16-17,20,22-25,31-33,35H,7-9,14-15,18-19,21H2,1-6H3,(H,44,51)(H,45,50)(H,46,52)/t22-,23-,24-,25-,31-,32?,33?,35-/m0/s1
• InChIKey: MLACVTGNMDFFAE-FXPJXIQUSA-N
• XLogP: 1.81
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.90
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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 148502988) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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 CCc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCCC3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)CC3C(=O)O[C@H]2C)cc1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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 MLACVTGNMDFFAE-FXPJXIQUSA-N. The full InChI is InChI=1S/C41H52F2N6O8/c1-7-26-10-12-27(13-11-26)19-34(50)45-31(18-28-16-29(42)20-30(43)17-28)37(52)46-35-25(5)57-41(56)33-15-22(2)21-49(33)38(53)23(3)44-36(51)24(4)47(6)39(54)32-9-8-14-48(32)40(35)55/h10-13,16-17,20,22-25,31-33,35H,7-9,14-15,18-19,21H2,1-6H3,(H,44,51)(H,45,50)(H,46,52)/t22-,23-,24-,25-,31-,32?,33?,35-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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 794.90 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S)-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 148502988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).