N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride

C36H41ClN4O4 — CID 90281700

IUPACN-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N(CCc2ccccc2)C(=O)NCc2ccc(CCN)cc2)cc1.Cl
InChIInChI=1S/C36H40N4O4.ClH/c1-2-44-32-19-17-29(18-20-32)25-33(39-34(41)31-11-7-4-8-12-31)35(42)40(24-22-27-9-5-3-6-10-27)36(43)38-26-30-15-13-28(14-16-30)21-23-37;/h3-20,33H,2,21-26,37H2,1H3,(H,38,43)(H,39,41);1H/t33-;/m1./s1
InChIKeyUKJUHENEEPWJQA-MGDILKBHSA-N
MW629.20 g/mol
LogP5.33
Rot. Bonds14

About N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride

N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride (PubChem CID 90281700) has the molecular formula C36H41ClN4O4 and a molecular weight of 629.20 g/mol. Its IUPAC name is N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride
PubChem CID90281700
Molecular FormulaC36H41ClN4O4
Molecular Weight629.20 g/mol
Exact Mass628.28
IUPAC NameN-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N(CCc2ccccc2)C(=O)NCc2ccc(CCN)cc2)cc1.Cl
InChIInChI=1S/C36H40N4O4.ClH/c1-2-44-32-19-17-29(18-20-32)25-33(39-34(41)31-11-7-4-8-12-31)35(42)40(24-22-27-9-5-3-6-10-27)36(43)38-26-30-15-13-28(14-16-30)21-23-37;/h3-20,33H,2,21-26,37H2,1H3,(H,38,43)(H,39,41);1H/t33-;/m1./s1
InChIKeyUKJUHENEEPWJQA-MGDILKBHSA-N
XLogP5.33
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.20
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 71185747
N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-thiophen-2-ylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 71185683
benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
CID 71185588
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
CID 71185964
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 71185601
(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
CID 145154252
N-(2-aminoethyl)-4-ethoxy-N-(2-phenylethyl)benzamide;hydrochloride
CID 120885321
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71186043
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[2-(dimethylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71185945

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride?
The IUPAC name of N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride (CID 90281700) is N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride?
The canonical SMILES for N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N(CCc2ccccc2)C(=O)NCc2ccc(CCN)cc2)cc1.Cl.
What is the InChIKey of N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride?
The InChIKey is UKJUHENEEPWJQA-MGDILKBHSA-N. The full InChI is InChI=1S/C36H40N4O4.ClH/c1-2-44-32-19-17-29(18-20-32)25-33(39-34(41)31-11-7-4-8-12-31)35(42)40(24-22-27-9-5-3-6-10-27)36(43)38-26-30-15-13-28(14-16-30)21-23-37;/h3-20,33H,2,21-26,37H2,1H3,(H,38,43)(H,39,41);1H/t33-;/m1./s1.
What are the key properties of N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride?
N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride has a molecular weight of 629.20 g/mol, XLogP of 5.33, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[4-(2-aminoethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 90281700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).