(3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C172H243BrN20O28 — CID 157232814

About (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 157232814) has the molecular formula C172H243BrN20O28 and a molecular weight of 3118.85 g/mol. Its IUPAC name is (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 157232814
• Molecular Formula: C172H243BrN20O28
• Molecular Weight: 3118.85 g/mol
• Exact Mass: 3115.74
• IUPAC Name: (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](CC(=O)c2ccccc2[N+](=O)[O-])NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.CCCn1cc(C[C@H]2NC(=O)[C@H](CCCCCC(=O)CC)CC(=O)[C@H]3CCCCN3C(=O)[C@H](C(C)CC)NC2=O)c2ccccc21
• InChI: InChI=1S/C37H54N4O5.C34H47BrN4O5.2C34H48N4O5.C33H46N4O8/c1-5-20-40-24-27(29-17-11-12-18-31(29)40)22-30-36(45)39-34(25(4)6-2)37(46)41-21-14-13-19-32(41)33(43)23-26(35(44)38-30)15-9-8-10-16-28(42)7-3;1-4-21(3)30-34(44)39-18-12-11-17-28(39)29(41)19-22(13-7-6-8-14-23(40)5-2)32(42)37-27(33(43)38-30)20-25-24-15-9-10-16-26(24)36-31(25)35;2*1-4-22(3)31-34(43)38-18-12-11-17-29(38)30(40)20-23(13-7-6-8-14-25(39)5-2)32(41)36-28(33(42)37-31)19-24-21-35-27-16-10-9-15-26(24)27;1-4-21(3)30-33(43)36-18-12-11-17-27(36)29(40)19-22(13-7-6-8-14-23(38)5-2)31(41)34-25(32(42)35-30)20-28(39)24-15-9-10-16-26(24)37(44)45/h11-12,17-18,24-26,30,32,34H,5-10,13-16,19-23H2,1-4H3,(H,38,44)(H,39,45);9-10,15-16,21-22,27-28,30,36H,4-8,11-14,17-20H2,1-3H3,(H,37,42)(H,38,43);2*9-10,15-16,21-23,28-29,31,35H,4-8,11-14,17-20H2,1-3H3,(H,36,41)(H,37,42);9-10,15-16,21-22,25,27,30H,4-8,11-14,17-20H2,1-3H3,(H,34,41)(H,35,42)/t25?,26-,30-,32-,34+;21?,22-,27+,28-,30+;2*22?,23-,28+,29-,31+;21?,22-,25+,27-,30+/m11111/s1
• InChIKey: AUHGXCUNOZTRII-UVXXEOSUSA-N
• XLogP: 24.23
• TPSA: 675.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 59
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3118.85
LogP ≤ 5	24.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 157232814) is (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](CC(=O)c2ccccc2[N+](=O)[O-])NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.CCCn1cc(C[C@H]2NC(=O)[C@H](CCCCCC(=O)CC)CC(=O)[C@H]3CCCCN3C(=O)[C@H](C(C)CC)NC2=O)c2ccccc21.

What is the InChIKey of (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is AUHGXCUNOZTRII-UVXXEOSUSA-N. The full InChI is InChI=1S/C37H54N4O5.C34H47BrN4O5.2C34H48N4O5.C33H46N4O8/c1-5-20-40-24-27(29-17-11-12-18-31(29)40)22-30-36(45)39-34(25(4)6-2)37(46)41-21-14-13-19-32(41)33(43)23-26(35(44)38-30)15-9-8-10-16-28(42)7-3;1-4-21(3)30-34(44)39-18-12-11-17-28(39)29(41)19-22(13-7-6-8-14-23(40)5-2)32(42)37-27(33(43)38-30)20-25-24-15-9-10-16-26(24)36-31(25)35;2*1-4-22(3)31-34(43)38-18-12-11-17-29(38)30(40)20-23(13-7-6-8-14-25(39)5-2)32(41)36-28(33(42)37-31)19-24-21-35-27-16-10-9-15-26(24)27;1-4-21(3)30-33(43)36-18-12-11-17-27(36)29(40)19-22(13-7-6-8-14-23(38)5-2)31(41)34-25(32(42)35-30)20-28(39)24-15-9-10-16-26(24)37(44)45/h11-12,17-18,24-26,30,32,34H,5-10,13-16,19-23H2,1-4H3,(H,38,44)(H,39,45);9-10,15-16,21-22,27-28,30,36H,4-8,11-14,17-20H2,1-3H3,(H,37,42)(H,38,43);2*9-10,15-16,21-23,28-29,31,35H,4-8,11-14,17-20H2,1-3H3,(H,36,41)(H,37,42);9-10,15-16,21-22,25,27,30H,4-8,11-14,17-20H2,1-3H3,(H,34,41)(H,35,42)/t25?,26-,30-,32-,34+;21?,22-,27+,28-,30+;2*22?,23-,28+,29-,31+;21?,22-,25+,27-,30+/m11111/s1.

What are the key properties of (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

(3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 3118.85 g/mol, XLogP of 24.23, 59 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12R)-6-[(2-bromo-1H-indol-3-yl)methyl]-3-butan-2-yl-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6R,9R,12R)-3-butan-2-yl-9-(6-oxooctyl)-6-[(1-propylindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 157232814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).