(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide

C42H52F3N7O10S — CID 158247522

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide (PubChem CID 158247522) has the molecular formula C42H52F3N7O10S and a molecular weight of 903.98 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide
• PubChem CID: 158247522
• Molecular Formula: C42H52F3N7O10S
• Molecular Weight: 903.98 g/mol
• Exact Mass: 903.34
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide
• SMILES: Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CC(NS(C)(=O)=O)CN3C2=O)c(F)c1
• InChI: InChI=1S/C42H52F3N7O10S/c1-22-8-9-26(30(45)11-22)16-36(53)47-31(15-25-13-27(43)17-28(44)14-25)37(54)48-32-21-62-42(59)35-12-23(2)19-51(35)39(56)24(3)46-38(55)33-7-5-6-10-50(33)41(58)34-18-29(49-63(4,60)61)20-52(34)40(32)57/h8-9,11,13-14,17,23-24,29,31-35,49H,5-7,10,12,15-16,18-21H2,1-4H3,(H,46,55)(H,47,53)(H,48,54)/t23-,24+,29?,31+,32+,33+,34+,35+/m1/s1
• InChIKey: HXHDZWMGLUNDHY-XXKXRELLSA-N
• XLogP: 0.37
• TPSA: 220.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	903.98
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide (CID 158247522) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide is Cc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CC(NS(C)(=O)=O)CN3C2=O)c(F)c1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide?

The InChIKey is HXHDZWMGLUNDHY-XXKXRELLSA-N. The full InChI is InChI=1S/C42H52F3N7O10S/c1-22-8-9-26(30(45)11-22)16-36(53)47-31(15-25-13-27(43)17-28(44)14-25)37(54)48-32-21-62-42(59)35-12-23(2)19-51(35)39(56)24(3)46-38(55)33-7-5-6-10-50(33)41(58)34-18-29(49-63(4,60)61)20-52(34)40(32)57/h8-9,11,13-14,17,23-24,29,31-35,49H,5-7,10,12,15-16,18-21H2,1-4H3,(H,46,55)(H,47,53)(H,48,54)/t23-,24+,29?,31+,32+,33+,34+,35+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide has a molecular weight of 903.98 g/mol, XLogP of 0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]propanamide is sourced from PubChem (CID 158247522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).