(2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride

C28H36ClN7O3 — CID 91668304

IUPAC(2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(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(Cc2ccccn2)Cc2ccccn2)cc1.Cl
InChIInChI=1S/C28H35N7O3.ClH/c1-20(29)27(37)33-21(2)28(38)32-16-13-22-9-11-23(12-10-22)34-26(36)19-35(17-24-7-3-5-14-30-24)18-25-8-4-6-15-31-25;/h3-12,14-15,20-21H,13,16-19,29H2,1-2H3,(H,32,38)(H,33,37)(H,34,36);1H/t20-,21-;/m1./s1
InChIKeyQWRLNFQILKTXNZ-MUCZFFFMSA-N
MW554.10 g/mol
LogP2.05
Rot. Bonds13

About (2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride

(2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride (PubChem CID 91668304) has the molecular formula C28H36ClN7O3 and a molecular weight of 554.10 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(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-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride
PubChem CID91668304
Molecular FormulaC28H36ClN7O3
Molecular Weight554.10 g/mol
Exact Mass553.26
IUPAC Name(2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(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(Cc2ccccn2)Cc2ccccn2)cc1.Cl
InChIInChI=1S/C28H35N7O3.ClH/c1-20(29)27(37)33-21(2)28(38)32-16-13-22-9-11-23(12-10-22)34-26(36)19-35(17-24-7-3-5-14-30-24)18-25-8-4-6-15-31-25;/h3-12,14-15,20-21H,13,16-19,29H2,1-2H3,(H,32,38)(H,33,37)(H,34,36);1H/t20-,21-;/m1./s1
InChIKeyQWRLNFQILKTXNZ-MUCZFFFMSA-N
XLogP2.05
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.10
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(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-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride (CID 91668304) is (2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(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-[bis(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-[bis(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(Cc2ccccn2)Cc2ccccn2)cc1.Cl.
What is the InChIKey of (2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride?
The InChIKey is QWRLNFQILKTXNZ-MUCZFFFMSA-N. The full InChI is InChI=1S/C28H35N7O3.ClH/c1-20(29)27(37)33-21(2)28(38)32-16-13-22-9-11-23(12-10-22)34-26(36)19-35(17-24-7-3-5-14-30-24)18-25-8-4-6-15-31-25;/h3-12,14-15,20-21H,13,16-19,29H2,1-2H3,(H,32,38)(H,33,37)(H,34,36);1H/t20-,21-;/m1./s1.
What are the key properties of (2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride?
(2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride has a molecular weight of 554.10 g/mol, XLogP of 2.05, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 91668304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).