(2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide

C43H52F2N8O9 — CID 134351300

About (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide

(2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide (PubChem CID 134351300) has the molecular formula C43H52F2N8O9 and a molecular weight of 862.93 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide
• PubChem CID: 134351300
• Molecular Formula: C43H52F2N8O9
• Molecular Weight: 862.93 g/mol
• Exact Mass: 862.38
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]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)Nc3ccc4ccn(C)c4c3)C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C43H52F2N8O9/c1-22-13-35-42(60)62-24(3)36(41(59)53-21-30(54)19-34(53)40(58)51-11-6-5-7-32(51)38(56)46-23(2)39(57)52(35)20-22)49-37(55)31(16-25-14-27(44)17-28(45)15-25)48-43(61)47-29-9-8-26-10-12-50(4)33(26)18-29/h8-10,12,14-15,17-18,22-24,30-32,34-36,54H,5-7,11,13,16,19-21H2,1-4H3,(H,46,56)(H,49,55)(H2,47,48,61)/t22-,23+,24+,30-,31+,32+,34+,35+,36+/m1/s1
• InChIKey: VVDIVSFYVAIZGW-AWJJBYAKSA-N
• XLogP: 1.70
• TPSA: 211.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	862.93
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide (CID 134351300) is (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]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)Nc3ccc4ccn(C)c4c3)C(=O)N3C[C@H](O)C[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,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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide?

The InChIKey is VVDIVSFYVAIZGW-AWJJBYAKSA-N. The full InChI is InChI=1S/C43H52F2N8O9/c1-22-13-35-42(60)62-24(3)36(41(59)53-21-30(54)19-34(53)40(58)51-11-6-5-7-32(51)38(56)46-23(2)39(57)52(35)20-22)49-37(55)31(16-25-14-27(44)17-28(45)15-25)48-43(61)47-29-9-8-26-10-12-50(4)33(26)18-29/h8-10,12,14-15,17-18,22-24,30-32,34-36,54H,5-7,11,13,16,19-21H2,1-4H3,(H,46,56)(H,49,55)(H2,47,48,61)/t22-,23+,24+,30-,31+,32+,34+,35+,36+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide?

(2S)-3-(3,5-difluorophenyl)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide has a molecular weight of 862.93 g/mol, XLogP of 1.70, 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)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide is sourced from PubChem (CID 134351300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).