(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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

C43H52F2N6O9 — CID 147277760

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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 147277760) has the molecular formula C43H52F2N6O9 and a molecular weight of 834.92 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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: 147277760
• Molecular Formula: C43H52F2N6O9
• Molecular Weight: 834.92 g/mol
• Exact Mass: 834.38
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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: 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)Cc3ccc4c(c3)CCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C43H52F2N6O9/c1-23-15-34-43(58)60-25(3)37(42(57)50-13-6-8-33(50)41(56)49-12-5-4-7-32(49)39(54)46-24(2)40(55)51(34)22-23)48-38(53)31(19-27-17-29(44)21-30(45)18-27)47-36(52)20-26-9-10-35-28(16-26)11-14-59-35/h9-10,16-18,21,23-25,31-34,37H,4-8,11-15,19-20,22H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t23-,24+,25+,31+,32+,33+,34+,37+/m1/s1
• InChIKey: CRRULXGCOYTBQT-CCFSPWDVSA-N
• XLogP: 1.71
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	834.92
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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 147277760) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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 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)Cc3ccc4c(c3)CCO4)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)-2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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 CRRULXGCOYTBQT-CCFSPWDVSA-N. The full InChI is InChI=1S/C43H52F2N6O9/c1-23-15-34-43(58)60-25(3)37(42(57)50-13-6-8-33(50)41(56)49-12-5-4-7-32(49)39(54)46-24(2)40(55)51(34)22-23)48-38(53)31(19-27-17-29(44)21-30(45)18-27)47-36(52)20-26-9-10-35-28(16-26)11-14-59-35/h9-10,16-18,21,23-25,31-34,37H,4-8,11-15,19-20,22H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t23-,24+,25+,31+,32+,33+,34+,37+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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 834.92 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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 147277760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).