4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid

C65H100N6O21 — CID 174244640

About 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid

4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid (PubChem CID 174244640) has the molecular formula C65H100N6O21 and a molecular weight of 1301.54 g/mol. Its IUPAC name is 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid
• PubChem CID: 174244640
• Molecular Formula: C65H100N6O21
• Molecular Weight: 1301.54 g/mol
• Exact Mass: 1300.69
• IUPAC Name: 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid
• SMILES: CCCOCCOCCOCCn1c(C(=O)O)cc2c(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)NC(Cc3ccccc3)C(=O)O)OC)C(C)C)C(C)C)ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c21
• InChI: InChI=1S/C65H100N6O21/c1-13-26-87-28-30-89-31-29-88-27-25-71-46(63(82)83)33-43-42(22-23-47(54(43)71)91-64-57(76)56(75)55(74)49(35-72)92-64)36-90-65(84)69(10)52(38(5)6)60(78)67-51(37(3)4)61(79)68(9)53(39(7)14-2)48(85-11)34-50(73)70-24-18-21-45(70)58(86-12)40(8)59(77)66-44(62(80)81)32-41-19-16-15-17-20-41/h15-17,19-20,22-23,33,37-40,44-45,48-49,51-53,55-58,64,72,74-76H,13-14,18,21,24-32,34-36H2,1-12H3,(H,66,77)(H,67,78)(H,80,81)(H,82,83)/t39?,40-,44?,45+,48-,49-,51+,52+,53+,55+,56+,57-,58-,64-/m1/s1
• InChIKey: YOCRZCNLPQGHEE-ABQPVSMISA-N
• XLogP: 3.44
• TPSA: 353.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.54
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid?

The IUPAC name of 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid (CID 174244640) is 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid.

What is the SMILES notation for 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid?

The canonical SMILES for 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid is CCCOCCOCCOCCn1c(C(=O)O)cc2c(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)NC(Cc3ccccc3)C(=O)O)OC)C(C)C)C(C)C)ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c21.

What is the InChIKey of 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid?

The InChIKey is YOCRZCNLPQGHEE-ABQPVSMISA-N. The full InChI is InChI=1S/C65H100N6O21/c1-13-26-87-28-30-89-31-29-88-27-25-71-46(63(82)83)33-43-42(22-23-47(54(43)71)91-64-57(76)56(75)55(74)49(35-72)92-64)36-90-65(84)69(10)52(38(5)6)60(78)67-51(37(3)4)61(79)68(9)53(39(7)14-2)48(85-11)34-50(73)70-24-18-21-45(70)58(86-12)40(8)59(77)66-44(62(80)81)32-41-19-16-15-17-20-41/h15-17,19-20,22-23,33,37-40,44-45,48-49,51-53,55-58,64,72,74-76H,13-14,18,21,24-32,34-36H2,1-12H3,(H,66,77)(H,67,78)(H,80,81)(H,82,83)/t39?,40-,44?,45+,48-,49-,51+,52+,53+,55+,56+,57-,58-,64-/m1/s1.

What are the key properties of 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid?

4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid has a molecular weight of 1301.54 g/mol, XLogP of 3.44, 38 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(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]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid is sourced from PubChem (CID 174244640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).