N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide
C56H105N11O14 — CID 146637791
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide
SMILESCC[C@@H](C)N(CC(N)=O)C(=O)CN(C(=O)CN(C[C@H](C)O)C(=O)CN(C[C@@H](C)O)C(=O)CN(C(=O)CN(C(=O)CN(C[C@H](C)O)C(=O)CN(C[C@@H](C)O)C(=O)CN(C(=O)CN[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C56H105N11O14/c1-17-37(7)58-23-48(73)64(39(9)19-3)33-51(76)59(24-43(13)68)29-49(74)62(27-46(16)71)32-54(79)67(42(12)22-6)36-56(81)65(40(10)20-4)34-52(77)60(25-44(14)69)30-50(75)61(26-45(15)70)31-53(78)66(41(11)21-5)35-55(80)63(28-47(57)72)38(8)18-2/h37-46,58,68-71H,17-36H2,1-16H3,(H2,57,72)/t37-,38+,39+,40+,41-,42-,43+,44+,45-,46-/m0/s1
InChIKeyROOHFYBBFKIEEZ-YFQFDIKTSA-N
MW1156.52 g/mol
LogP-0.17
Rot. Bonds40
About N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide
N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide (PubChem CID 146637791) has the molecular formula C56H105N11O14 and a molecular weight of 1156.52 g/mol. Its IUPAC name is N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide.
Molecular Properties
| Compound Name | N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide |
|---|---|
| PubChem CID | 146637791 |
| Molecular Formula | C56H105N11O14 |
| Molecular Weight | 1156.52 g/mol |
| Exact Mass | 1155.78 |
| IUPAC Name | N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide |
| SMILES | CC[C@@H](C)N(CC(N)=O)C(=O)CN(C(=O)CN(C[C@H](C)O)C(=O)CN(C[C@@H](C)O)C(=O)CN(C(=O)CN(C(=O)CN(C[C@H](C)O)C(=O)CN(C[C@@H](C)O)C(=O)CN(C(=O)CN[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC |
| InChI | InChI=1S/C56H105N11O14/c1-17-37(7)58-23-48(73)64(39(9)19-3)33-51(76)59(24-43(13)68)29-49(74)62(27-46(16)71)32-54(79)67(42(12)22-6)36-56(81)65(40(10)20-4)34-52(77)60(25-44(14)69)30-50(75)61(26-45(15)70)31-53(78)66(41(11)21-5)35-55(80)63(28-47(57)72)38(8)18-2/h37-46,58,68-71H,17-36H2,1-16H3,(H2,57,72)/t37-,38+,39+,40+,41-,42-,43+,44+,45-,46-/m0/s1 |
| InChIKey | ROOHFYBBFKIEEZ-YFQFDIKTSA-N |
| XLogP | -0.17 |
| TPSA | 318.83 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 81 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1156.52 |
| LogP ≤ 5 | -0.17 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide?
The IUPAC name of N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide (CID 146637791) is N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide.
What is the SMILES notation for N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide?
The canonical SMILES for N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide is CC[C@@H](C)N(CC(N)=O)C(=O)CN(C(=O)CN(C[C@H](C)O)C(=O)CN(C[C@@H](C)O)C(=O)CN(C(=O)CN(C(=O)CN(C[C@H](C)O)C(=O)CN(C[C@@H](C)O)C(=O)CN(C(=O)CN[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC.
What is the InChIKey of N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide?
The InChIKey is ROOHFYBBFKIEEZ-YFQFDIKTSA-N. The full InChI is InChI=1S/C56H105N11O14/c1-17-37(7)58-23-48(73)64(39(9)19-3)33-51(76)59(24-43(13)68)29-49(74)62(27-46(16)71)32-54(79)67(42(12)22-6)36-56(81)65(40(10)20-4)34-52(77)60(25-44(14)69)30-50(75)61(26-45(15)70)31-53(78)66(41(11)21-5)35-55(80)63(28-47(57)72)38(8)18-2/h37-46,58,68-71H,17-36H2,1-16H3,(H2,57,72)/t37-,38+,39+,40+,41-,42-,43+,44+,45-,46-/m0/s1.
What are the key properties of N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide?
N-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide has a molecular weight of 1156.52 g/mol, XLogP of -0.17, 40 rotatable bonds, 6 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-amino-2-oxoethyl)-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-butan-2-yl]amino]-2-oxoethyl]-[(2S)-2-hydroxypropyl]amino]-2-oxoethyl]-[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-[[(2S)-butan-2-yl]amino]acetamide is sourced from PubChem (CID 146637791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146637791 — identifiers, structure, computed properties (public domain)
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