(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide

C129H157F4N21O25 — CID 157330931

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 157330931) has the molecular formula C129H157F4N21O25 and a molecular weight of 2477.79 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 157330931
• Molecular Formula: C129H157F4N21O25
• Molecular Weight: 2477.79 g/mol
• Exact Mass: 2476.16
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.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)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C43H53F2N7O9.C43H51F2N7O8.C43H53N7O8/c1-22-14-34-43(60)61-25(4)36(42(59)51-12-7-8-32(51)41(58)50(6)37(24(3)53)39(56)46-23(2)40(57)52(34)21-22)48-38(55)31(17-27-15-29(44)20-30(45)16-27)47-35(54)19-26-9-10-28-11-13-49(5)33(28)18-26;1-24-15-36-43(59)60-23-32(41(57)51-13-6-8-34(51)42(58)50-12-5-4-7-33(50)39(55)46-25(2)40(56)52(36)22-24)48-38(54)31(18-27-16-29(44)21-30(45)17-27)47-37(53)20-26-9-10-28-11-14-49(3)35(28)19-26;1-26-20-36-43(57)58-25-32(41(55)49-18-9-13-34(49)42(56)48-17-8-7-12-33(48)39(53)44-27(2)40(54)50(36)24-26)46-38(52)31(21-28-10-5-4-6-11-28)45-37(51)23-29-14-15-30-16-19-47(3)35(30)22-29/h9-11,13,15-16,18,20,22-25,31-32,34,36-37,53H,7-8,12,14,17,19,21H2,1-6H3,(H,46,56)(H,47,54)(H,48,55);9-11,14,16-17,19,21,24-25,31-34,36H,4-8,12-13,15,18,20,22-23H2,1-3H3,(H,46,55)(H,47,53)(H,48,54);4-6,10-11,14-16,19,22,26-27,31-34,36H,7-9,12-13,17-18,20-21,23-25H2,1-3H3,(H,44,53)(H,45,51)(H,46,52)/t22-,23-,24-,25-,31-,32-,34-,36-,37-;24-,25-,31-,32-,33-,34-,36-;26-,27-,31-,32-,33-,34-,36-/m000/s1
• InChIKey: BFGXFEBPKXEQKX-GEFOJFIGSA-N
• XLogP: 4.58
• TPSA: 558.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2477.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide (CID 157330931) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide is C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.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)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is BFGXFEBPKXEQKX-GEFOJFIGSA-N. The full InChI is InChI=1S/C43H53F2N7O9.C43H51F2N7O8.C43H53N7O8/c1-22-14-34-43(60)61-25(4)36(42(59)51-12-7-8-32(51)41(58)50(6)37(24(3)53)39(56)46-23(2)40(57)52(34)21-22)48-38(55)31(17-27-15-29(44)20-30(45)16-27)47-35(54)19-26-9-10-28-11-13-49(5)33(28)18-26;1-24-15-36-43(59)60-23-32(41(57)51-13-6-8-34(51)42(58)50-12-5-4-7-33(50)39(55)46-25(2)40(56)52(36)22-24)48-38(54)31(18-27-16-29(44)21-30(45)17-27)47-37(53)20-26-9-10-28-11-14-49(3)35(28)19-26;1-26-20-36-43(57)58-25-32(41(55)49-18-9-13-34(49)42(56)48-17-8-7-12-33(48)39(53)44-27(2)40(54)50(36)24-26)46-38(52)31(21-28-10-5-4-6-11-28)45-37(51)23-29-14-15-30-16-19-47(3)35(30)22-29/h9-11,13,15-16,18,20,22-25,31-32,34,36-37,53H,7-8,12,14,17,19,21H2,1-6H3,(H,46,56)(H,47,54)(H,48,55);9-11,14,16-17,19,21,24-25,31-34,36H,4-8,12-13,15,18,20,22-23H2,1-3H3,(H,46,55)(H,47,53)(H,48,54);4-6,10-11,14-16,19,22,26-27,31-34,36H,7-9,12-13,17-18,20-21,23-25H2,1-3H3,(H,44,53)(H,45,51)(H,46,52)/t22-,23-,24-,25-,31-,32-,34-,36-,37-;24-,25-,31-,32-,33-,34-,36-;26-,27-,31-,32-,33-,34-,36-/m000/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide?

(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 2477.79 g/mol, XLogP of 4.58, 22 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(1-methylindol-6-yl)acetyl]amino]propanamide;(2S)-N-[(3S,9S,13S,15S,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]-2-[[2-(1-methylindol-6-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 157330931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).