N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide

C28H40N4O3 — CID 90301882

IUPACN-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide
SMILESNCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(CC2CCCCC2)NCCO)cc1
InChIInChI=1S/C28H40N4O3/c29-19-23-11-13-24(14-12-23)20-31-27(34)26(18-22-9-5-2-6-10-22)32-28(35)25(30-15-16-33)17-21-7-3-1-4-8-21/h2,5-6,9-14,21,25-26,30,33H,1,3-4,7-8,15-20,29H2,(H,31,34)(H,32,35)/t25?,26-/m0/s1
InChIKeyASILWFVMBOPQGU-AMVUTOCUSA-N
MW480.65 g/mol
LogP2.41
Rot. Bonds13

About N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide

N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide (PubChem CID 90301882) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide
PubChem CID90301882
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC NameN-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide
SMILESNCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(CC2CCCCC2)NCCO)cc1
InChIInChI=1S/C28H40N4O3/c29-19-23-11-13-24(14-12-23)20-31-27(34)26(18-22-9-5-2-6-10-22)32-28(35)25(30-15-16-33)17-21-7-3-1-4-8-21/h2,5-6,9-14,21,25-26,30,33H,1,3-4,7-8,15-20,29H2,(H,31,34)(H,32,35)/t25?,26-/m0/s1
InChIKeyASILWFVMBOPQGU-AMVUTOCUSA-N
XLogP2.41
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide
CID 71185882
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(propanoylamino)propanamide
CID 71185589
N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 90301684
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-3-cyclohexylpropanamide
CID 101146924
(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
2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
CID 71185845
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 71185839
tert-butyl N-[1-[[1-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212880
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide
CID 71185989
(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-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide?
The IUPAC name of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide (CID 90301882) is N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide.
What is the SMILES notation for N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide?
The canonical SMILES for N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide is NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(CC2CCCCC2)NCCO)cc1.
What is the InChIKey of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide?
The InChIKey is ASILWFVMBOPQGU-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H40N4O3/c29-19-23-11-13-24(14-12-23)20-31-27(34)26(18-22-9-5-2-6-10-22)32-28(35)25(30-15-16-33)17-21-7-3-1-4-8-21/h2,5-6,9-14,21,25-26,30,33H,1,3-4,7-8,15-20,29H2,(H,31,34)(H,32,35)/t25?,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide?
N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide has a molecular weight of 480.65 g/mol, XLogP of 2.41, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide is sourced from PubChem (CID 90301882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).