(2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C41H51F3N8O9 — CID 176931495

About (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 176931495) has the molecular formula C41H51F3N8O9 and a molecular weight of 856.90 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• PubChem CID: 176931495
• Molecular Formula: C41H51F3N8O9
• Molecular Weight: 856.90 g/mol
• Exact Mass: 856.37
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• SMILES: Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCN(C)C[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c(F)c1
• InChI: InChI=1S/C41H51F3N8O9/c1-20-6-7-29(28(44)10-20)46-41(60)47-30(14-24-12-25(42)15-26(43)13-24)35(54)48-34-23(4)61-40(59)32-11-21(2)17-51(32)37(56)22(3)45-36(55)33-19-49(5)8-9-50(33)38(57)31-16-27(53)18-52(31)39(34)58/h6-7,10,12-13,15,21-23,27,30-34,53H,8-9,11,14,16-19H2,1-5H3,(H,45,55)(H,48,54)(H2,46,47,60)/t21-,22+,23+,27-,30+,31+,32+,33+,34+/m1/s1
• InChIKey: MQFBHLFIWZXVLX-WHCGSUOQSA-N
• XLogP: 0.42
• TPSA: 210.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	856.90
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 176931495) is (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCN(C)C[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c(F)c1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The InChIKey is MQFBHLFIWZXVLX-WHCGSUOQSA-N. The full InChI is InChI=1S/C41H51F3N8O9/c1-20-6-7-29(28(44)10-20)46-41(60)47-30(14-24-12-25(42)15-26(43)13-24)35(54)48-34-23(4)61-40(59)32-11-21(2)17-51(32)37(56)22(3)45-36(55)33-19-49(5)8-9-50(33)38(57)31-16-27(53)18-52(31)39(34)58/h6-7,10,12-13,15,21-23,27,30-34,53H,8-9,11,14,16-19H2,1-5H3,(H,45,55)(H,48,54)(H2,46,47,60)/t21-,22+,23+,27-,30+,31+,32+,33+,34+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 856.90 g/mol, XLogP of 0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 176931495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).