N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide
C105H151N15O11 — CID 159527891
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide
SMILESCCCCCCCCCCN(CC(N)=O)C(=O)CN(CCCCCCCCCC)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CN(CC1CCCN1)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CN(CC1CCCN1)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CNCC1CCCN1
InChIInChI=1S/C105H151N15O11/c1-3-5-7-9-11-13-15-35-64-111(76-95(106)121)97(123)77-112(65-36-16-14-12-10-8-6-4-2)98(124)79-114(67-56-87-42-25-18-26-43-87)100(126)80-115(68-57-88-44-27-19-28-45-88)102(128)84-120(75-94-54-39-63-110-94)105(131)83-118(71-60-91-50-33-22-34-51-91)101(127)81-116(69-58-89-46-29-20-30-47-89)103(129)85-119(74-93-53-38-62-109-93)104(130)82-117(70-59-90-48-31-21-32-49-90)99(125)78-113(66-55-86-40-23-17-24-41-86)96(122)73-107-72-92-52-37-61-108-92/h17-34,40-51,92-94,107-110H,3-16,35-39,52-85H2,1-2H3,(H2,106,121)
InChIKeyMCPOLRUQNZAZTE-UHFFFAOYSA-N
MW1799.46 g/mol
LogP10.34
Rot. Bonds64
About N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide
N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide (PubChem CID 159527891) has the molecular formula C105H151N15O11 and a molecular weight of 1799.46 g/mol. Its IUPAC name is N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide.
Molecular Properties
| Compound Name | N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide |
|---|---|
| PubChem CID | 159527891 |
| Molecular Formula | C105H151N15O11 |
| Molecular Weight | 1799.46 g/mol |
| Exact Mass | 1798.17 |
| IUPAC Name | N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide |
| SMILES | CCCCCCCCCCN(CC(N)=O)C(=O)CN(CCCCCCCCCC)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CN(CC1CCCN1)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CN(CC1CCCN1)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CNCC1CCCN1 |
| InChI | InChI=1S/C105H151N15O11/c1-3-5-7-9-11-13-15-35-64-111(76-95(106)121)97(123)77-112(65-36-16-14-12-10-8-6-4-2)98(124)79-114(67-56-87-42-25-18-26-43-87)100(126)80-115(68-57-88-44-27-19-28-45-88)102(128)84-120(75-94-54-39-63-110-94)105(131)83-118(71-60-91-50-33-22-34-51-91)101(127)81-116(69-58-89-46-29-20-30-47-89)103(129)85-119(74-93-53-38-62-109-93)104(130)82-117(70-59-90-48-31-21-32-49-90)99(125)78-113(66-55-86-40-23-17-24-41-86)96(122)73-107-72-92-52-37-61-108-92/h17-34,40-51,92-94,107-110H,3-16,35-39,52-85H2,1-2H3,(H2,106,121) |
| InChIKey | MCPOLRUQNZAZTE-UHFFFAOYSA-N |
| XLogP | 10.34 |
| TPSA | 294.31 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 131 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1799.46 |
| LogP ≤ 5 | 10.34 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide?
The IUPAC name of N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide (CID 159527891) is N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide.
What is the SMILES notation for N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide?
The canonical SMILES for N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide is CCCCCCCCCCN(CC(N)=O)C(=O)CN(CCCCCCCCCC)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CN(CC1CCCN1)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CN(CC1CCCN1)C(=O)CN(CCc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CNCC1CCCN1.
What is the InChIKey of N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide?
The InChIKey is MCPOLRUQNZAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H151N15O11/c1-3-5-7-9-11-13-15-35-64-111(76-95(106)121)97(123)77-112(65-36-16-14-12-10-8-6-4-2)98(124)79-114(67-56-87-42-25-18-26-43-87)100(126)80-115(68-57-88-44-27-19-28-45-88)102(128)84-120(75-94-54-39-63-110-94)105(131)83-118(71-60-91-50-33-22-34-51-91)101(127)81-116(69-58-89-46-29-20-30-47-89)103(129)85-119(74-93-53-38-62-109-93)104(130)82-117(70-59-90-48-31-21-32-49-90)99(125)78-113(66-55-86-40-23-17-24-41-86)96(122)73-107-72-92-52-37-61-108-92/h17-34,40-51,92-94,107-110H,3-16,35-39,52-85H2,1-2H3,(H2,106,121).
What are the key properties of N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide?
N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide has a molecular weight of 1799.46 g/mol, XLogP of 10.34, 64 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-decylamino]-2-oxoethyl]-decylamino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-(pyrrolidin-2-ylmethyl)amino]-2-oxoethyl]-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-2-(pyrrolidin-2-ylmethylamino)acetamide is sourced from PubChem (CID 159527891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159527891 — identifiers, structure, computed properties (public domain)
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