(3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal

C133H195N21O27 — CID 157187437

About (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal

(3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal (PubChem CID 157187437) has the molecular formula C133H195N21O27 and a molecular weight of 2520.14 g/mol. Its IUPAC name is (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal.

Molecular Properties

• Compound Name: (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal
• PubChem CID: 157187437
• Molecular Formula: C133H195N21O27
• Molecular Weight: 2520.14 g/mol
• Exact Mass: 2518.45
• IUPAC Name: (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal
• SMILES: CCC(C)[C@H]1NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@@H](CCCCC=O)NC(=O)[C@H]2CCCCN2C1=O.CCC(C)[C@H]1NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@@H](CCCCCC(=O)N(C)OC)NC(=O)[C@H]2CCCCN2C1=O.CCC(C)[C@H]1NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@@H](CCCCCC(O)C(C)O)NC(=O)[C@H]2CCCCN2C1=O.CCC(O)C(O)CCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@@H](C(C)CC)NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC1=O
• InChI: InChI=1S/C34H50N6O7.2C34H51N5O7.C31H43N5O6/c1-6-22(2)30-34(45)39-19-13-12-17-28(39)33(44)35-25(15-8-7-9-18-29(41)38(3)46-4)31(42)36-26(32(43)37-30)20-23-21-40(47-5)27-16-11-10-14-24(23)27;1-5-21(2)30-34(45)38-18-12-11-16-28(38)33(44)35-25(14-7-6-8-17-29(41)22(3)40)31(42)36-26(32(43)37-30)19-23-20-39(46-4)27-15-10-9-13-24(23)27;1-5-21(3)30-34(45)38-18-12-11-16-27(38)33(44)35-24(14-8-10-17-29(41)28(40)6-2)31(42)36-25(32(43)37-30)19-22-20-39(46-4)26-15-9-7-13-23(22)26;1-4-20(2)27-31(41)35-16-10-9-15-26(35)30(40)32-23(13-6-5-11-17-37)28(38)33-24(29(39)34-27)18-21-19-36(42-3)25-14-8-7-12-22(21)25/h10-11,14,16,21-22,25-26,28,30H,6-9,12-13,15,17-20H2,1-5H3,(H,35,44)(H,36,42)(H,37,43);9-10,13,15,20-22,25-26,28-30,40-41H,5-8,11-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43);7,9,13,15,20-21,24-25,27-30,40-41H,5-6,8,10-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43);7-8,12,14,17,19-20,23-24,26-27H,4-6,9-11,13,15-16,18H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)/t22?,25-,26-,28-,30-;21?,22?,25-,26-,28-,29?,30-;21?,24-,25-,27-,28?,29?,30-;20?,23-,24-,26-,27-/m1111/s1
• InChIKey: APHBSZXPTXUXCZ-QUPNKKOZSA-N
• XLogP: 7.66
• TPSA: 614.61 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 46
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2520.14
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal?

The IUPAC name of (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal (CID 157187437) is (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal.

What is the SMILES notation for (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal?

The canonical SMILES for (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal is CCC(C)[C@H]1NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@@H](CCCCC=O)NC(=O)[C@H]2CCCCN2C1=O.CCC(C)[C@H]1NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@@H](CCCCCC(=O)N(C)OC)NC(=O)[C@H]2CCCCN2C1=O.CCC(C)[C@H]1NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@@H](CCCCCC(O)C(C)O)NC(=O)[C@H]2CCCCN2C1=O.CCC(O)C(O)CCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@@H](C(C)CC)NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC1=O.

What is the InChIKey of (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal?

The InChIKey is APHBSZXPTXUXCZ-QUPNKKOZSA-N. The full InChI is InChI=1S/C34H50N6O7.2C34H51N5O7.C31H43N5O6/c1-6-22(2)30-34(45)39-19-13-12-17-28(39)33(44)35-25(15-8-7-9-18-29(41)38(3)46-4)31(42)36-26(32(43)37-30)20-23-21-40(47-5)27-16-11-10-14-24(23)27;1-5-21(2)30-34(45)38-18-12-11-16-28(38)33(44)35-25(14-7-6-8-17-29(41)22(3)40)31(42)36-26(32(43)37-30)19-23-20-39(46-4)27-15-10-9-13-24(23)27;1-5-21(3)30-34(45)38-18-12-11-16-27(38)33(44)35-24(14-8-10-17-29(41)28(40)6-2)31(42)36-25(32(43)37-30)19-22-20-39(46-4)26-15-9-7-13-23(22)26;1-4-20(2)27-31(41)35-16-10-9-15-26(35)30(40)32-23(13-6-5-11-17-37)28(38)33-24(29(39)34-27)18-21-19-36(42-3)25-14-8-7-12-22(21)25/h10-11,14,16,21-22,25-26,28,30H,6-9,12-13,15,17-20H2,1-5H3,(H,35,44)(H,36,42)(H,37,43);9-10,13,15,20-22,25-26,28-30,40-41H,5-8,11-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43);7,9,13,15,20-21,24-25,27-30,40-41H,5-6,8,10-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43);7-8,12,14,17,19-20,23-24,26-27H,4-6,9-11,13,15-16,18H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)/t22?,25-,26-,28-,30-;21?,22?,25-,26-,28-,29?,30-;21?,24-,25-,27-,28?,29?,30-;20?,23-,24-,26-,27-/m1111/s1.

What are the key properties of (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal?

(3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal has a molecular weight of 2520.14 g/mol, XLogP of 7.66, 46 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12R)-3-butan-2-yl-9-(5,6-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3R,6R,9R,12R)-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;6-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-methoxy-N-methylhexanamide;5-[(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentanal is sourced from PubChem (CID 157187437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).