Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
C33H41N7O6 — CID 118001061
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCCc1ccc(NC(=O)CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C33H41N7O6/c1-23(32(44)38-24(2)33(45)46-3)37-30(42)15-14-29(41)36-19-16-25-10-12-26(13-11-25)39-31(43)22-40(20-27-8-4-6-17-34-27)21-28-9-5-7-18-35-28/h4-13,17-18,23-24H,14-16,19-22H2,1-3H3,(H,36,41)(H,37,42)(H,38,44)(H,39,43)/t23-,24-/m1/s1
InChIKeyJDUGBMWESRZYSJ-DNQXCXABSA-N
MW631.73 g/mol
LogP1.74
Rot. Bonds17
About Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate (PubChem CID 118001061) has the molecular formula C33H41N7O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate.
Molecular Properties
| Compound Name | Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate |
|---|---|
| PubChem CID | 118001061 |
| Molecular Formula | C33H41N7O6 |
| Molecular Weight | 631.73 g/mol |
| Exact Mass | 631.31 |
| IUPAC Name | methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate |
| SMILES | COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCCc1ccc(NC(=O)CN(Cc2ccccn2)Cc2ccccn2)cc1 |
| InChI | InChI=1S/C33H41N7O6/c1-23(32(44)38-24(2)33(45)46-3)37-30(42)15-14-29(41)36-19-16-25-10-12-26(13-11-25)39-31(43)22-40(20-27-8-4-6-17-34-27)21-28-9-5-7-18-35-28/h4-13,17-18,23-24H,14-16,19-22H2,1-3H3,(H,36,41)(H,37,42)(H,38,44)(H,39,43)/t23-,24-/m1/s1 |
| InChIKey | JDUGBMWESRZYSJ-DNQXCXABSA-N |
| XLogP | 1.74 |
| TPSA | 171.72 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 631.73 |
| LogP ≤ 5 | 1.74 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate (CID 118001061) is methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCCc1ccc(NC(=O)CN(Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is JDUGBMWESRZYSJ-DNQXCXABSA-N. The full InChI is InChI=1S/C33H41N7O6/c1-23(32(44)38-24(2)33(45)46-3)37-30(42)15-14-29(41)36-19-16-25-10-12-26(13-11-25)39-31(43)22-40(20-27-8-4-6-17-34-27)21-28-9-5-7-18-35-28/h4-13,17-18,23-24H,14-16,19-22H2,1-3H3,(H,36,41)(H,37,42)(H,38,44)(H,39,43)/t23-,24-/m1/s1.
What are the key properties of Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 631.73 g/mol, XLogP of 1.74, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 118001061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 118001061 — identifiers, structure, computed properties (public domain)
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