(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

C36H46ClN9O3 — CID 155565158

IUPAC(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
SMILESC[C@@H](N)C(=O)N[C@H](C)C(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.Cl
InChIInChI=1S/C36H45N9O3.ClH/c1-27(37)35(47)42-28(2)36(48)41-20-16-29-12-14-30(15-13-29)43-34(46)26-45(25-33-11-5-8-19-40-33)22-21-44(23-31-9-3-6-17-38-31)24-32-10-4-7-18-39-32;/h3-15,17-19,27-28H,16,20-26,37H2,1-2H3,(H,41,48)(H,42,47)(H,43,46);1H/t27-,28-;/m1./s1
InChIKeyDHEABXHJCJNANM-LTRMXRMOSA-N
MW688.28 g/mol
LogP2.95
Rot. Bonds18

About (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

(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 (PubChem CID 155565158) has the molecular formula C36H46ClN9O3 and a molecular weight of 688.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155565158
Molecular FormulaC36H46ClN9O3
Molecular Weight688.28 g/mol
Exact Mass687.34
IUPAC Name(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
SMILESC[C@@H](N)C(=O)N[C@H](C)C(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.Cl
InChIInChI=1S/C36H45N9O3.ClH/c1-27(37)35(47)42-28(2)36(48)41-20-16-29-12-14-30(15-13-29)43-34(46)26-45(25-33-11-5-8-19-40-33)22-21-44(23-31-9-3-6-17-38-31)24-32-10-4-7-18-39-32;/h3-15,17-19,27-28H,16,20-26,37H2,1-2H3,(H,41,48)(H,42,47)(H,43,46);1H/t27-,28-;/m1./s1
InChIKeyDHEABXHJCJNANM-LTRMXRMOSA-N
XLogP2.95
TPSA158.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.28
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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(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
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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
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Cambridge id 7111576
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.Cl.
What is the InChIKey of (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?
The InChIKey is DHEABXHJCJNANM-LTRMXRMOSA-N. The full InChI is InChI=1S/C36H45N9O3.ClH/c1-27(37)35(47)42-28(2)36(48)41-20-16-29-12-14-30(15-13-29)43-34(46)26-45(25-33-11-5-8-19-40-33)22-21-44(23-31-9-3-6-17-38-31)24-32-10-4-7-18-39-32;/h3-15,17-19,27-28H,16,20-26,37H2,1-2H3,(H,41,48)(H,42,47)(H,43,46);1H/t27-,28-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 688.28 g/mol, XLogP of 2.95, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155565158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).