N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide

C32H40N4O4 — CID 71185841

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(CC(NC(=O)CC)C(=O)NC(Cc2ccccc2)C(=O)N(C)Cc2ccc(CN)cc2)cc1
InChIInChI=1S/C32H40N4O4/c1-4-30(37)34-28(19-24-15-17-27(18-16-24)40-5-2)31(38)35-29(20-23-9-7-6-8-10-23)32(39)36(3)22-26-13-11-25(21-33)12-14-26/h6-18,28-29H,4-5,19-22,33H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyCHUFEKINKMCKMW-UHFFFAOYSA-N
MW544.70 g/mol
LogP3.37
Rot. Bonds14

About N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 71185841) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID71185841
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(CC(NC(=O)CC)C(=O)NC(Cc2ccccc2)C(=O)N(C)Cc2ccc(CN)cc2)cc1
InChIInChI=1S/C32H40N4O4/c1-4-30(37)34-28(19-24-15-17-27(18-16-24)40-5-2)31(38)35-29(20-23-9-7-6-8-10-23)32(39)36(3)22-26-13-11-25(21-33)12-14-26/h6-18,28-29H,4-5,19-22,33H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyCHUFEKINKMCKMW-UHFFFAOYSA-N
XLogP3.37
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 71185702
(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-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[2-(dimethylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71185945
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
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-3-(4-ethoxyphenyl)-2-(propanoylamino)propanamide
CID 71185871
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
N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 140648381
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
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
CID 71185493
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide (CID 71185841) is N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide is CCOc1ccc(CC(NC(=O)CC)C(=O)NC(Cc2ccccc2)C(=O)N(C)Cc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CHUFEKINKMCKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-4-30(37)34-28(19-24-15-17-27(18-16-24)40-5-2)31(38)35-29(20-23-9-7-6-8-10-23)32(39)36(3)22-26-13-11-25(21-33)12-14-26/h6-18,28-29H,4-5,19-22,33H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 544.70 g/mol, XLogP of 3.37, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 71185841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).