butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate

C109H152N12O24 — CID 158590185

About butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate

butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate (PubChem CID 158590185) has the molecular formula C109H152N12O24 and a molecular weight of 2014.47 g/mol. Its IUPAC name is butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate.

Molecular Properties

• Compound Name: butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate
• PubChem CID: 158590185
• Molecular Formula: C109H152N12O24
• Molecular Weight: 2014.47 g/mol
• Exact Mass: 2013.10
• IUPAC Name: butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate
• SMILES: CCC(C)[C@@H]1NC(=O)[C@H](C(=O)c2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)OC(C)C)CC(=O)[C@H]2CCCCN2C1=O.CCCCOC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](C(=O)c2cn(OC)c3ccccc23)NC1=O.CCCOC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](C(=O)c2cn(OC)c3ccccc23)NC1=O
• InChI: InChI=1S/C37H52N4O8.2C36H50N4O8/c1-5-7-21-49-31(43)19-10-8-9-15-25-22-30(42)29-18-13-14-20-40(29)37(47)32(24(3)6-2)38-36(46)33(39-35(25)45)34(44)27-23-41(48-4)28-17-12-11-16-26(27)28;1-6-23(4)31-36(46)39-19-13-12-17-28(39)29(41)20-24(14-8-7-9-18-30(42)48-22(2)3)34(44)38-32(35(45)37-31)33(43)26-21-40(47-5)27-16-11-10-15-25(26)27;1-5-20-48-30(42)18-9-7-8-14-24-21-29(41)28-17-12-13-19-39(28)36(46)31(23(3)6-2)37-35(45)32(38-34(24)44)33(43)26-22-40(47-4)27-16-11-10-15-25(26)27/h11-12,16-17,23-25,29,32-33H,5-10,13-15,18-22H2,1-4H3,(H,38,46)(H,39,45);10-11,15-16,21-24,28,31-32H,6-9,12-14,17-20H2,1-5H3,(H,37,45)(H,38,44);10-11,15-16,22-24,28,31-32H,5-9,12-14,17-21H2,1-4H3,(H,37,45)(H,38,44)/t24?,25-,29-,32+,33+;2*23?,24-,28-,31+,32+/m111/s1
• InChIKey: HUIRDFUKGLHLGT-ITVKVMEMSA-N
• XLogP: 11.70
• TPSA: 459.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.47
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate?

The IUPAC name of butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate (CID 158590185) is butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate.

What is the SMILES notation for butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate?

The canonical SMILES for butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate is CCC(C)[C@@H]1NC(=O)[C@H](C(=O)c2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)OC(C)C)CC(=O)[C@H]2CCCCN2C1=O.CCCCOC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](C(=O)c2cn(OC)c3ccccc23)NC1=O.CCCOC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](C(=O)c2cn(OC)c3ccccc23)NC1=O.

What is the InChIKey of butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate?

The InChIKey is HUIRDFUKGLHLGT-ITVKVMEMSA-N. The full InChI is InChI=1S/C37H52N4O8.2C36H50N4O8/c1-5-7-21-49-31(43)19-10-8-9-15-25-22-30(42)29-18-13-14-20-40(29)37(47)32(24(3)6-2)38-36(46)33(39-35(25)45)34(44)27-23-41(48-4)28-17-12-11-16-26(27)28;1-6-23(4)31-36(46)39-19-13-12-17-28(39)29(41)20-24(14-8-7-9-18-30(42)48-22(2)3)34(44)38-32(35(45)37-31)33(43)26-21-40(47-5)27-16-11-10-15-25(26)27;1-5-20-48-30(42)18-9-7-8-14-24-21-29(41)28-17-12-13-19-39(28)36(46)31(23(3)6-2)37-35(45)32(38-34(24)44)33(43)26-22-40(47-4)27-16-11-10-15-25(26)27/h11-12,16-17,23-25,29,32-33H,5-10,13-15,18-22H2,1-4H3,(H,38,46)(H,39,45);10-11,15-16,21-24,28,31-32H,6-9,12-14,17-20H2,1-5H3,(H,37,45)(H,38,44);10-11,15-16,22-24,28,31-32H,5-9,12-14,17-21H2,1-4H3,(H,37,45)(H,38,44)/t24?,25-,29-,32+,33+;2*23?,24-,28-,31+,32+/m111/s1.

What are the key properties of butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate?

butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate has a molecular weight of 2014.47 g/mol, XLogP of 11.70, 39 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propan-2-yl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate;propyl 6-[(3S,6S,9R,12R)-3-butan-2-yl-6-(1-methoxyindole-3-carbonyl)-2,5,8,11-tetraoxo-1,4,7-triazabicyclo[10.4.0]hexadecan-9-yl]hexanoate is sourced from PubChem (CID 158590185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).