methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate

C35H40N8O5 — CID 155554906

IUPACmethyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C35H40N8O5/c1-48-35(47)22-40-33(45)21-39-32(44)20-27-11-13-28(14-12-27)41-34(46)26-43(25-31-10-4-7-17-38-31)19-18-42(23-29-8-2-5-15-36-29)24-30-9-3-6-16-37-30/h2-17H,18-26H2,1H3,(H,39,44)(H,40,45)(H,41,46)
InChIKeyCXCUJHGQNUEKSQ-UHFFFAOYSA-N
MW652.76 g/mol
LogP1.96
Rot. Bonds18

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

methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate (PubChem CID 155554906) has the molecular formula C35H40N8O5 and a molecular weight of 652.76 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate
PubChem CID155554906
Molecular FormulaC35H40N8O5
Molecular Weight652.76 g/mol
Exact Mass652.31
IUPAC Namemethyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C35H40N8O5/c1-48-35(47)22-40-33(45)21-39-32(44)20-27-11-13-28(14-12-27)41-34(46)26-43(25-31-10-4-7-17-38-31)19-18-42(23-29-8-2-5-15-36-29)24-30-9-3-6-16-37-30/h2-17H,18-26H2,1H3,(H,39,44)(H,40,45)(H,41,46)
InChIKeyCXCUJHGQNUEKSQ-UHFFFAOYSA-N
XLogP1.96
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.76
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate (CID 155554906) is methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate?
The InChIKey is CXCUJHGQNUEKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O5/c1-48-35(47)22-40-33(45)21-39-32(44)20-27-11-13-28(14-12-27)41-34(46)26-43(25-31-10-4-7-17-38-31)19-18-42(23-29-8-2-5-15-36-29)24-30-9-3-6-16-37-30/h2-17H,18-26H2,1H3,(H,39,44)(H,40,45)(H,41,46).
What are the key properties of methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 652.76 g/mol, XLogP of 1.96, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 155554906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).