(2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C43H51F2N7O9 — CID 157248400

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 157248400) has the molecular formula C43H51F2N7O9 and a molecular weight of 847.92 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-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-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• PubChem CID: 157248400
• Molecular Formula: C43H51F2N7O9
• Molecular Weight: 847.92 g/mol
• Exact Mass: 847.37
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• SMILES: C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C43H51F2N7O9/c1-23-14-34-43(59)61-25(3)37(42(58)50-10-5-6-32(50)41(57)51-12-13-60-22-35(51)39(55)46-24(2)40(56)52(34)21-23)48-38(54)31(17-27-15-29(44)20-30(45)16-27)47-36(53)19-26-7-8-28-9-11-49(4)33(28)18-26/h7-9,11,15-16,18,20,23-25,31-32,34-35,37H,5-6,10,12-14,17,19,21-22H2,1-4H3,(H,46,55)(H,47,53)(H,48,54)/t23-,24-,25-,31-,32-,34-,35-,37-/m0/s1
• InChIKey: JTIDNQRKWNXQNS-NSUQDGBASA-N
• XLogP: 1.12
• TPSA: 188.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	847.92
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-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-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 157248400) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-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-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-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-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The InChIKey is JTIDNQRKWNXQNS-NSUQDGBASA-N. The full InChI is InChI=1S/C43H51F2N7O9/c1-23-14-34-43(59)61-25(3)37(42(58)50-10-5-6-32(50)41(57)51-12-13-60-22-35(51)39(55)46-24(2)40(56)52(34)21-23)48-38(54)31(17-27-15-29(44)20-30(45)16-27)47-36(53)19-26-7-8-28-9-11-49(4)33(28)18-26/h7-9,11,15-16,18,20,23-25,31-32,34-35,37H,5-6,10,12-14,17,19,21-22H2,1-4H3,(H,46,55)(H,47,53)(H,48,54)/t23-,24-,25-,31-,32-,34-,35-,37-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 847.92 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 157248400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).