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

Analyze 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 with MolForge

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride
CID 155543897
2-amino-N-[2-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-2-oxoethyl]acetamide;hydrochloride
CID 155546976
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
(2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride
CID 155565158
(2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768874
(2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride
CID 91668304
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
N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 44536271
(2S)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenyl-2-(1-pyridin-2-ylpropylamino)propanamide
CID 71458767
2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid
CID 71458768
(2S)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]propanamide
CID 71462292
methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate
CID 155566534

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).