[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium

C64H100N9O19+ — CID 177115777

About [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium

[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium (PubChem CID 177115777) has the molecular formula C64H100N9O19+ and a molecular weight of 1299.55 g/mol. Its IUPAC name is [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
• PubChem CID: 177115777
• Molecular Formula: C64H100N9O19+
• Molecular Weight: 1299.55 g/mol
• Exact Mass: 1298.71
• IUPAC Name: [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c1cc(C(=O)O)n2CCOCCOCCOCCN=[N+]=[N-])C(C)C
• InChI: InChI=1S/C64H99N9O19/c1-13-39(6)52(48(86-11)34-50(75)71-24-17-20-45(71)58(87-12)40(7)59(79)67-44(62(82)83)32-41-18-15-14-16-19-41)70(8)61(81)51(37(2)3)68-60(80)54(38(4)5)73(9,10)35-42-21-22-47(91-64-57(78)56(77)55(76)49(36-74)92-64)53-43(42)33-46(63(84)85)72(53)25-27-89-29-31-90-30-28-88-26-23-66-69-65/h14-16,18-19,21-22,33,37-40,44-45,48-49,51-52,54-58,64,74,76-78H,13,17,20,23-32,34-36H2,1-12H3,(H3-,67,68,79,80,82,83,84,85)/p+1/t39?,40-,44?,45+,48-,49-,51+,52+,54+,55+,56+,57-,58-,64-/m1/s1
• InChIKey: CXBHQBSRDGUASA-BLQCHPFQSA-O
• XLogP: 3.35
• TPSA: 372.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium?

The IUPAC name of [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium (CID 177115777) is [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium.

What is the SMILES notation for [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium?

The canonical SMILES for [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c1cc(C(=O)O)n2CCOCCOCCOCCN=[N+]=[N-])C(C)C.

What is the InChIKey of [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium?

The InChIKey is CXBHQBSRDGUASA-BLQCHPFQSA-O. The full InChI is InChI=1S/C64H99N9O19/c1-13-39(6)52(48(86-11)34-50(75)71-24-17-20-45(71)58(87-12)40(7)59(79)67-44(62(82)83)32-41-18-15-14-16-19-41)70(8)61(81)51(37(2)3)68-60(80)54(38(4)5)73(9,10)35-42-21-22-47(91-64-57(78)56(77)55(76)49(36-74)92-64)53-43(42)33-46(63(84)85)72(53)25-27-89-29-31-90-30-28-88-26-23-66-69-65/h14-16,18-19,21-22,33,37-40,44-45,48-49,51-52,54-58,64,74,76-78H,13,17,20,23-32,34-36H2,1-12H3,(H3-,67,68,79,80,82,83,84,85)/p+1/t39?,40-,44?,45+,48-,49-,51+,52+,54+,55+,56+,57-,58-,64-/m1/s1.

What are the key properties of [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium?

[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium has a molecular weight of 1299.55 g/mol, XLogP of 3.35, 39 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-carboxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methyl-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium is sourced from PubChem (CID 177115777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).