(2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide
C75H138N8O24 — CID 162517273
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide
SMILESCC[C@H]1O[C@@H](OCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)NCCCCCCO)[C@H](NC(C)=O)[C@H](C)[C@H]1C
InChIInChI=1S/C75H138N8O24/c1-13-62-51(4)54(7)68(79-57(10)85)73(105-62)102-45-42-96-33-30-93-36-39-99-48-65(88)76-26-21-18-24-60(71(91)78-28-20-16-17-23-29-84)83-72(92)61(82-67(90)50-101-41-38-95-32-35-98-44-47-104-75-70(81-59(12)87)56(9)53(6)64(15-3)107-75)25-19-22-27-77-66(89)49-100-40-37-94-31-34-97-43-46-103-74-69(80-58(11)86)55(8)52(5)63(14-2)106-74/h51-56,60-64,68-70,73-75,84H,13-50H2,1-12H3,(H,76,88)(H,77,89)(H,78,91)(H,79,85)(H,80,86)(H,81,87)(H,82,90)(H,83,92)/t51-,52-,53-,54+,55-,56+,60+,61+,62-,63-,64-,68-,69-,70-,73-,74-,75-/m1/s1
InChIKeySFYMNNWJLOXZNZ-IUNIEJOFSA-N
MW1535.96 g/mol
LogP3.13
Rot. Bonds62
About (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide
(2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide (PubChem CID 162517273) has the molecular formula C75H138N8O24 and a molecular weight of 1535.96 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide |
|---|---|
| PubChem CID | 162517273 |
| Molecular Formula | C75H138N8O24 |
| Molecular Weight | 1535.96 g/mol |
| Exact Mass | 1534.98 |
| IUPAC Name | (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide |
| SMILES | CC[C@H]1O[C@@H](OCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)NCCCCCCO)[C@H](NC(C)=O)[C@H](C)[C@H]1C |
| InChI | InChI=1S/C75H138N8O24/c1-13-62-51(4)54(7)68(79-57(10)85)73(105-62)102-45-42-96-33-30-93-36-39-99-48-65(88)76-26-21-18-24-60(71(91)78-28-20-16-17-23-29-84)83-72(92)61(82-67(90)50-101-41-38-95-32-35-98-44-47-104-75-70(81-59(12)87)56(9)53(6)64(15-3)107-75)25-19-22-27-77-66(89)49-100-40-37-94-31-34-97-43-46-103-74-69(80-58(11)86)55(8)52(5)63(14-2)106-74/h51-56,60-64,68-70,73-75,84H,13-50H2,1-12H3,(H,76,88)(H,77,89)(H,78,91)(H,79,85)(H,80,86)(H,81,87)(H,82,90)(H,83,92)/t51-,52-,53-,54+,55-,56+,60+,61+,62-,63-,64-,68-,69-,70-,73-,74-,75-/m1/s1 |
| InChIKey | SFYMNNWJLOXZNZ-IUNIEJOFSA-N |
| XLogP | 3.13 |
| TPSA | 391.48 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 107 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1535.96 |
| LogP ≤ 5 | 3.13 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide (CID 162517273) is (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide is CC[C@H]1O[C@@H](OCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)NCCCCCCO)[C@H](NC(C)=O)[C@H](C)[C@H]1C.
What is the InChIKey of (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide?
The InChIKey is SFYMNNWJLOXZNZ-IUNIEJOFSA-N. The full InChI is InChI=1S/C75H138N8O24/c1-13-62-51(4)54(7)68(79-57(10)85)73(105-62)102-45-42-96-33-30-93-36-39-99-48-65(88)76-26-21-18-24-60(71(91)78-28-20-16-17-23-29-84)83-72(92)61(82-67(90)50-101-41-38-95-32-35-98-44-47-104-75-70(81-59(12)87)56(9)53(6)64(15-3)107-75)25-19-22-27-77-66(89)49-100-40-37-94-31-34-97-43-46-103-74-69(80-58(11)86)55(8)52(5)63(14-2)106-74/h51-56,60-64,68-70,73-75,84H,13-50H2,1-12H3,(H,76,88)(H,77,89)(H,78,91)(H,79,85)(H,80,86)(H,81,87)(H,82,90)(H,83,92)/t51-,52-,53-,54+,55-,56+,60+,61+,62-,63-,64-,68-,69-,70-,73-,74-,75-/m1/s1.
What are the key properties of (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide?
(2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide has a molecular weight of 1535.96 g/mol, XLogP of 3.13, 62 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-N-[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-1-(6-hydroxyhexylamino)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 162517273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162517273 — identifiers, structure, computed properties (public domain)
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