(2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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

C171H216FN25O38 — CID 158351750

About (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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 158351750) has the molecular formula C171H216FN25O38 and a molecular weight of 3248.74 g/mol. Its IUPAC name is (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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: 158351750
• Molecular Formula: C171H216FN25O38
• Molecular Weight: 3248.74 g/mol
• Exact Mass: 3246.57
• IUPAC Name: (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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: Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3C[C@H](N)CN3C2=O)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCO3)C(=O)N[C@@H]2C(=O)N3CCC[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)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCO3)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCO3)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
• InChI: InChI=1S/C44H56N6O10.C43H54N6O10.C42H54FN7O8.C42H52N6O10/c1-25-9-7-10-29(19-25)21-31(46-37(51)23-30-13-14-35-36(22-30)59-18-17-58-35)39(52)47-38-28(4)60-44(57)34-20-26(2)24-50(34)41(54)27(3)45-40(53)32-11-5-6-15-48(32)42(55)33-12-8-16-49(33)43(38)56;1-25-8-6-9-28(18-25)20-30(45-37(50)22-29-12-13-35-36(21-29)58-17-16-57-35)38(51)46-31-24-59-43(56)34-19-26(2)23-49(34)40(53)27(3)44-39(52)32-10-4-5-14-47(32)42(55)33-11-7-15-48(33)41(31)54;1-23-8-7-9-27(14-23)17-31(46-36(51)18-28-12-11-24(2)15-30(28)43)37(52)47-32-22-58-42(57)35-16-25(3)20-49(35)39(54)26(4)45-38(53)33-10-5-6-13-48(33)41(56)34-19-29(44)21-50(34)40(32)55;1-24-8-6-9-27(16-24)18-29(44-36(49)20-28-12-13-34-35(19-28)58-23-57-34)37(50)45-30-22-56-42(55)33-17-25(2)21-48(33)39(52)26(3)43-38(51)31-10-4-5-14-46(31)41(54)32-11-7-15-47(32)40(30)53/h7,9-10,13-14,19,22,26-28,31-34,38H,5-6,8,11-12,15-18,20-21,23-24H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);6,8-9,12-13,18,21,26-27,30-34H,4-5,7,10-11,14-17,19-20,22-24H2,1-3H3,(H,44,52)(H,45,50)(H,46,51);7-9,11-12,14-15,25-26,29,31-35H,5-6,10,13,16-22,44H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);6,8-9,12-13,16,19,25-26,29-33H,4-5,7,10-11,14-15,17-18,20-23H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t26-,27+,28+,31+,32+,33+,34+,38+;26-,27+,30+,31+,32+,33+,34+;25-,26+,29+,31+,32+,33+,34+,35+;25-,26+,29+,30+,31+,32+,33+/m1111/s1
• InChIKey: GSKCAJFGLIJLQE-CEOWGRLESA-N
• XLogP: 4.73
• TPSA: 779.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3248.74
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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 158351750) is (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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 Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3C[C@H](N)CN3C2=O)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCO3)C(=O)N[C@@H]2C(=O)N3CCC[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)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCO3)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCO3)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.

What is the InChIKey of (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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 GSKCAJFGLIJLQE-CEOWGRLESA-N. The full InChI is InChI=1S/C44H56N6O10.C43H54N6O10.C42H54FN7O8.C42H52N6O10/c1-25-9-7-10-29(19-25)21-31(46-37(51)23-30-13-14-35-36(22-30)59-18-17-58-35)39(52)47-38-28(4)60-44(57)34-20-26(2)24-50(34)41(54)27(3)45-40(53)32-11-5-6-15-48(32)42(55)33-12-8-16-49(33)43(38)56;1-25-8-6-9-28(18-25)20-30(45-37(50)22-29-12-13-35-36(21-29)58-17-16-57-35)38(51)46-31-24-59-43(56)34-19-26(2)23-49(34)40(53)27(3)44-39(52)32-10-4-5-14-47(32)42(55)33-11-7-15-48(33)41(31)54;1-23-8-7-9-27(14-23)17-31(46-36(51)18-28-12-11-24(2)15-30(28)43)37(52)47-32-22-58-42(57)35-16-25(3)20-49(35)39(54)26(4)45-38(53)33-10-5-6-13-48(33)41(56)34-19-29(44)21-50(34)40(32)55;1-24-8-6-9-27(16-24)18-29(44-36(49)20-28-12-13-34-35(19-28)58-23-57-34)37(50)45-30-22-56-42(55)33-17-25(2)21-48(33)39(52)26(3)43-38(51)31-10-4-5-14-46(31)41(54)32-11-7-15-47(32)40(30)53/h7,9-10,13-14,19,22,26-28,31-34,38H,5-6,8,11-12,15-18,20-21,23-24H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);6,8-9,12-13,18,21,26-27,30-34H,4-5,7,10-11,14-17,19-20,22-24H2,1-3H3,(H,44,52)(H,45,50)(H,46,51);7-9,11-12,14-15,25-26,29,31-35H,5-6,10,13,16-22,44H2,1-4H3,(H,45,53)(H,46,51)(H,47,52);6,8-9,12-13,16,19,25-26,29-33H,4-5,7,10-11,14-15,17-18,20-23H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t26-,27+,28+,31+,32+,33+,34+,38+;26-,27+,30+,31+,32+,33+,34+;25-,26+,29+,31+,32+,33+,34+,35+;25-,26+,29+,30+,31+,32+,33+/m1111/s1.

What are the key properties of (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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 3248.74 g/mol, XLogP of 4.73, 28 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-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-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-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 158351750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).