(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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C171H216F2N26O38 — CID 159286949

About (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 159286949) has the molecular formula C171H216F2N26O38 and a molecular weight of 3281.75 g/mol. Its IUPAC name is (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

• Compound Name: (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• PubChem CID: 159286949
• Molecular Formula: C171H216F2N26O38
• Molecular Weight: 3281.75 g/mol
• Exact Mass: 3279.57
• IUPAC Name: (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• SMILES: COc1cccc(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]3CN(C)CCN3C(=O)[C@@H]3CCCN3C2=O)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CC(=O)NC[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]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
• InChI: InChI=1S/C44H56N6O10.C43H54N6O10.C42H52FN7O9.C42H54FN7O9/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;1-22-8-6-9-27(14-22)17-30(46-34(51)18-28-12-11-23(2)15-29(28)43)37(53)47-36-26(5)59-42(58)32-16-24(3)20-49(32)39(55)25(4)45-38(54)33-19-44-35(52)21-50(33)40(56)31-10-7-13-48(31)41(36)57;1-24-11-12-28(30(43)16-24)20-36(51)45-31(19-27-8-6-9-29(18-27)58-5)37(52)46-32-23-59-42(57)34-17-25(2)21-50(34)39(54)26(3)44-38(53)35-22-47(4)14-15-49(35)41(56)33-10-7-13-48(33)40(32)55/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);6,8-9,11-12,14-15,24-26,30-33,36H,7,10,13,16-21H2,1-5H3,(H,44,52)(H,45,54)(H,46,51)(H,47,53);6,8-9,11-12,16,18,25-26,31-35H,7,10,13-15,17,19-23H2,1-5H3,(H,44,53)(H,45,51)(H,46,52)/t26-,27+,28+,31+,32+,33+,34+,38+;26-,27+,30+,31+,32+,33+,34+;24-,25+,26+,30+,31+,32+,33+,36+;25-,26+,31+,32+,33+,34+,35+/m1111/s1
• InChIKey: KZQBKORJNAPZLT-YMPIYDEOSA-N
• XLogP: 3.30
• TPSA: 776.61 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 29
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3281.75
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The IUPAC name of (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 159286949) is (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

What is the SMILES notation for (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The canonical SMILES for (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is COc1cccc(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]3CN(C)CCN3C(=O)[C@@H]3CCCN3C2=O)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CC(=O)NC[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]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.

What is the InChIKey of (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The InChIKey is KZQBKORJNAPZLT-YMPIYDEOSA-N. The full InChI is InChI=1S/C44H56N6O10.C43H54N6O10.C42H52FN7O9.C42H54FN7O9/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;1-22-8-6-9-27(14-22)17-30(46-34(51)18-28-12-11-23(2)15-29(28)43)37(53)47-36-26(5)59-42(58)32-16-24(3)20-49(32)39(55)25(4)45-38(54)33-19-44-35(52)21-50(33)40(56)31-10-7-13-48(31)41(36)57;1-24-11-12-28(30(43)16-24)20-36(51)45-31(19-27-8-6-9-29(18-27)58-5)37(52)46-32-23-59-42(57)34-17-25(2)21-50(34)39(54)26(3)44-38(53)35-22-47(4)14-15-49(35)41(56)33-10-7-13-48(33)40(32)55/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);6,8-9,11-12,14-15,24-26,30-33,36H,7,10,13,16-21H2,1-5H3,(H,44,52)(H,45,54)(H,46,51)(H,47,53);6,8-9,11-12,16,18,25-26,31-35H,7,10,13-15,17,19-23H2,1-5H3,(H,44,53)(H,45,51)(H,46,52)/t26-,27+,28+,31+,32+,33+,34+,38+;26-,27+,30+,31+,32+,33+,34+;24-,25+,26+,30+,31+,32+,33+,36+;25-,26+,31+,32+,33+,34+,35+/m1111/s1.

What are the key properties of (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 3281.75 g/mol, XLogP of 3.30, 29 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (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)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21,25-hexaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 159286949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).