2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide

C35H37ClN4O4 — CID 140648421

IUPAC2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
SMILESCCOc1ccc(C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)c2c(Cl)cccc2C(N)=O)cc1
InChIInChI=1S/C35H37ClN4O4/c1-2-44-27-17-15-24(16-18-27)19-29(32-28(33(38)41)9-6-10-30(32)36)34(42)40-31(20-23-7-4-3-5-8-23)35(43)39-22-26-13-11-25(21-37)12-14-26/h3-18,29,31H,2,19-22,37H2,1H3,(H2,38,41)(H,39,43)(H,40,42)/t29-,31+/m1/s1
InChIKeyQONNOUFYKLEFDZ-VEEOACQBSA-N
MW613.16 g/mol
LogP4.67
Rot. Bonds14

About 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide

2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide (PubChem CID 140648421) has the molecular formula C35H37ClN4O4 and a molecular weight of 613.16 g/mol. Its IUPAC name is 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide.

Molecular Properties

Compound Name2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
PubChem CID140648421
Molecular FormulaC35H37ClN4O4
Molecular Weight613.16 g/mol
Exact Mass612.25
IUPAC Name2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
SMILESCCOc1ccc(C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)c2c(Cl)cccc2C(N)=O)cc1
InChIInChI=1S/C35H37ClN4O4/c1-2-44-27-17-15-24(16-18-27)19-29(32-28(33(38)41)9-6-10-30(32)36)34(42)40-31(20-23-7-4-3-5-8-23)35(43)39-22-26-13-11-25(21-37)12-14-26/h3-18,29,31H,2,19-22,37H2,1H3,(H2,38,41)(H,39,43)(H,40,42)/t29-,31+/m1/s1
InChIKeyQONNOUFYKLEFDZ-VEEOACQBSA-N
XLogP4.67
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.16
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide with MolForge

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Related Compounds

3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide
CID 140648361
(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]-3-chlorobenzamide
CID 71185964
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
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,6-dichloropyridine-3-carboxamide
CID 71499475
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)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 71185702
N-[(2R)-1-[[4-(aminomethyl)phenyl]methylcarbamoyl-(2-phenylethyl)amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 71185747
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
CID 71185493
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide
CID 71185751

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide?
The IUPAC name of 2-[(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 140648421) is 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide.
What is the SMILES notation for 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide?
The canonical SMILES for 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide is CCOc1ccc(C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)c2c(Cl)cccc2C(N)=O)cc1.
What is the InChIKey of 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide?
The InChIKey is QONNOUFYKLEFDZ-VEEOACQBSA-N. The full InChI is InChI=1S/C35H37ClN4O4/c1-2-44-27-17-15-24(16-18-27)19-29(32-28(33(38)41)9-6-10-30(32)36)34(42)40-31(20-23-7-4-3-5-8-23)35(43)39-22-26-13-11-25(21-37)12-14-26/h3-18,29,31H,2,19-22,37H2,1H3,(H2,38,41)(H,39,43)(H,40,42)/t29-,31+/m1/s1.
What are the key properties of 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide?
2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide has a molecular weight of 613.16 g/mol, XLogP of 4.67, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 140648421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).