(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-[(4-propan-2-ylphenyl)carbamoylamino]propanamide

C43H55F2N7O9 — CID 134351296

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-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)carbamoylamino]propanamide (PubChem CID 134351296) has the molecular formula C43H55F2N7O9 and a molecular weight of 851.95 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-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
• PubChem CID: 134351296
• Molecular Formula: C43H55F2N7O9
• Molecular Weight: 851.95 g/mol
• Exact Mass: 851.40
• 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-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
• SMILES: CC(C)c1ccc(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/C43H55F2N7O9/c1-22(2)27-9-11-30(12-10-27)47-43(60)48-32(17-26-15-28(44)18-29(45)16-26)37(54)49-36-25(5)61-42(59)35-14-23(3)20-51(35)39(56)24(4)46-38(55)33-8-6-7-13-50(33)40(57)34-19-31(53)21-52(34)41(36)58/h9-12,15-16,18,22-25,31-36,53H,6-8,13-14,17,19-21H2,1-5H3,(H,46,55)(H,49,54)(H2,47,48,60)/t23-,24+,25+,31-,32+,33+,34+,35+,36+/m1/s1
• InChIKey: DNRYUAJOZLSZCD-SPGQPXBFSA-N
• XLogP: 2.34
• TPSA: 206.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	851.95
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)carbamoylamino]propanamide (CID 134351296) 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-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)carbamoylamino]propanamide is CC(C)c1ccc(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)-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-[(4-propan-2-ylphenyl)carbamoylamino]propanamide?

The InChIKey is DNRYUAJOZLSZCD-SPGQPXBFSA-N. The full InChI is InChI=1S/C43H55F2N7O9/c1-22(2)27-9-11-30(12-10-27)47-43(60)48-32(17-26-15-28(44)18-29(45)16-26)37(54)49-36-25(5)61-42(59)35-14-23(3)20-51(35)39(56)24(4)46-38(55)33-8-6-7-13-50(33)40(57)34-19-31(53)21-52(34)41(36)58/h9-12,15-16,18,22-25,31-36,53H,6-8,13-14,17,19-21H2,1-5H3,(H,46,55)(H,49,54)(H2,47,48,60)/t23-,24+,25+,31-,32+,33+,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-[(4-propan-2-ylphenyl)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-[(4-propan-2-ylphenyl)carbamoylamino]propanamide has a molecular weight of 851.95 g/mol, XLogP of 2.34, 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)-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-[(4-propan-2-ylphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 134351296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).