(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide

C42H49F2N7O8 — CID 153151644

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide (PubChem CID 153151644) has the molecular formula C42H49F2N7O8 and a molecular weight of 817.89 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide
• PubChem CID: 153151644
• Molecular Formula: C42H49F2N7O8
• Molecular Weight: 817.89 g/mol
• Exact Mass: 817.36
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide
• SMILES: [C-]#[N+][C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(C)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C42H49F2N7O8/c1-23-10-12-26(13-11-23)19-35(52)47-31(18-27-16-28(43)20-29(44)17-27)37(53)48-36-25(3)59-42(58)34-21-30(45-4)22-51(34)39(55)24(2)46-38(54)32-8-5-6-14-49(32)40(56)33-9-7-15-50(33)41(36)57/h10-13,16-17,20,24-25,30-34,36H,5-9,14-15,18-19,21-22H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t24-,25-,30-,31-,32-,33-,34-,36-/m0/s1
• InChIKey: WAPIWUMUHVYGJK-LHGQKOGQSA-N
• XLogP: 1.74
• TPSA: 178.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	817.89
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide (CID 153151644) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide is [C-]#[N+][C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(C)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-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide?

The InChIKey is WAPIWUMUHVYGJK-LHGQKOGQSA-N. The full InChI is InChI=1S/C42H49F2N7O8/c1-23-10-12-26(13-11-23)19-35(52)47-31(18-27-16-28(43)20-29(44)17-27)37(53)48-36-25(3)59-42(58)34-21-30(45-4)22-51(34)39(55)24(2)46-38(54)32-8-5-6-14-49(32)40(56)33-9-7-15-50(33)41(36)57/h10-13,16-17,20,24-25,30-34,36H,5-9,14-15,18-19,21-22H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t24-,25-,30-,31-,32-,33-,34-,36-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide?

(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide has a molecular weight of 817.89 g/mol, XLogP of 1.74, 7 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)-N-[(3S,9S,10S,13S,15S,19S,22S)-15-isocyano-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 153151644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).