(2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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

C42H53F2N7O9 — CID 137491845

About (2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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 137491845) has the molecular formula C42H53F2N7O9 and a molecular weight of 837.92 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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: 137491845
• Molecular Formula: C42H53F2N7O9
• Molecular Weight: 837.92 g/mol
• Exact Mass: 837.39
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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: CCc1ccc(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)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
• InChI: InChI=1S/C42H53F2N7O9/c1-5-25-9-11-29(12-10-25)46-42(59)47-31(17-26-15-27(43)18-28(44)16-26)36(53)48-35-24(4)60-41(58)34-14-22(2)20-50(34)38(55)23(3)45-37(54)32-8-6-7-13-49(32)39(56)33-19-30(52)21-51(33)40(35)57/h9-12,15-16,18,22-24,30-35,52H,5-8,13-14,17,19-21H2,1-4H3,(H,45,54)(H,48,53)(H2,46,47,59)/t22-,23+,24+,30-,31+,32+,33+,34+,35+/m1/s1
• InChIKey: MWVKLELSVXUEQV-BCMXXPGPSA-N
• XLogP: 1.77
• TPSA: 206.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	837.92
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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 137491845) is (2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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 CCc1ccc(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)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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 MWVKLELSVXUEQV-BCMXXPGPSA-N. The full InChI is InChI=1S/C42H53F2N7O9/c1-5-25-9-11-29(12-10-25)46-42(59)47-31(17-26-15-27(43)18-28(44)16-26)36(53)48-35-24(4)60-41(58)34-14-22(2)20-50(34)38(55)23(3)45-37(54)32-8-6-7-13-49(32)39(56)33-19-30(52)21-51(33)40(35)57/h9-12,15-16,18,22-24,30-35,52H,5-8,13-14,17,19-21H2,1-4H3,(H,45,54)(H,48,53)(H2,46,47,59)/t22-,23+,24+,30-,31+,32+,33+,34+,35+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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 837.92 g/mol, XLogP of 1.77, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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 137491845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).