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

C34H42ClN9O3 — CID 155546976

IUPAC2-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
SMILESCl.NCC(=O)NCC(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C34H41N9O3.ClH/c35-21-32(44)40-22-33(45)39-18-14-27-10-12-28(13-11-27)41-34(46)26-43(25-31-9-3-6-17-38-31)20-19-42(23-29-7-1-4-15-36-29)24-30-8-2-5-16-37-30;/h1-13,15-17H,14,18-26,35H2,(H,39,45)(H,40,44)(H,41,46);1H
InChIKeyWZZBYZHPZXGITA-UHFFFAOYSA-N
MW660.22 g/mol
LogP2.17
Rot. Bonds18

About 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

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 (PubChem CID 155546976) has the molecular formula C34H42ClN9O3 and a molecular weight of 660.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155546976
Molecular FormulaC34H42ClN9O3
Molecular Weight660.22 g/mol
Exact Mass659.31
IUPAC Name2-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
SMILESCl.NCC(=O)NCC(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C34H41N9O3.ClH/c35-21-32(44)40-22-33(45)39-18-14-27-10-12-28(13-11-27)41-34(46)26-43(25-31-9-3-6-17-38-31)20-19-42(23-29-7-1-4-15-36-29)24-30-8-2-5-16-37-30;/h1-13,15-17H,14,18-26,35H2,(H,39,45)(H,40,44)(H,41,46);1H
InChIKeyWZZBYZHPZXGITA-UHFFFAOYSA-N
XLogP2.17
TPSA158.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.22
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.NCC(=O)NCC(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of 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?
The InChIKey is WZZBYZHPZXGITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O3.ClH/c35-21-32(44)40-22-33(45)39-18-14-27-10-12-28(13-11-27)41-34(46)26-43(25-31-9-3-6-17-38-31)20-19-42(23-29-7-1-4-15-36-29)24-30-8-2-5-16-37-30;/h1-13,15-17H,14,18-26,35H2,(H,39,45)(H,40,44)(H,41,46);1H.
What are the key properties of 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?
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 has a molecular weight of 660.22 g/mol, XLogP of 2.17, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155546976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).