methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate

C37H44N8O5 — CID 155564035

IUPACmethyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C37H44N8O5/c1-27(36(48)42-28(2)37(49)50-3)41-34(46)22-29-13-15-30(16-14-29)43-35(47)26-45(25-33-12-6-9-19-40-33)21-20-44(23-31-10-4-7-17-38-31)24-32-11-5-8-18-39-32/h4-19,27-28H,20-26H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t27-,28-/m1/s1
InChIKeyJBBZBEYCVAQYAK-VSGBNLITSA-N
MW680.81 g/mol
LogP2.74
Rot. Bonds18

About methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate

methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate (PubChem CID 155564035) has the molecular formula C37H44N8O5 and a molecular weight of 680.81 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate
PubChem CID155564035
Molecular FormulaC37H44N8O5
Molecular Weight680.81 g/mol
Exact Mass680.34
IUPAC Namemethyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C37H44N8O5/c1-27(36(48)42-28(2)37(49)50-3)41-34(46)22-29-13-15-30(16-14-29)43-35(47)26-45(25-33-12-6-9-19-40-33)21-20-44(23-31-10-4-7-17-38-31)24-32-11-5-8-18-39-32/h4-19,27-28H,20-26H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t27-,28-/m1/s1
InChIKeyJBBZBEYCVAQYAK-VSGBNLITSA-N
XLogP2.74
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.81
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate (CID 155564035) is methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate?
The InChIKey is JBBZBEYCVAQYAK-VSGBNLITSA-N. The full InChI is InChI=1S/C37H44N8O5/c1-27(36(48)42-28(2)37(49)50-3)41-34(46)22-29-13-15-30(16-14-29)43-35(47)26-45(25-33-12-6-9-19-40-33)21-20-44(23-31-10-4-7-17-38-31)24-32-11-5-8-18-39-32/h4-19,27-28H,20-26H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t27-,28-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate?
methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate has a molecular weight of 680.81 g/mol, XLogP of 2.74, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 155564035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).