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

C37H43N5O6S — CID 71185493

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C37H43N5O6S/c1-3-48-31-17-15-28(16-18-31)22-34(41-35(43)25-40-49(46,47)32-19-9-26(2)10-20-32)37(45)42-33(21-27-7-5-4-6-8-27)36(44)39-24-30-13-11-29(23-38)12-14-30/h4-20,33-34,40H,3,21-25,38H2,1-2H3,(H,39,44)(H,41,43)(H,42,45)
InChIKeyCFJPNXPRDSFZJB-UHFFFAOYSA-N
MW685.85 g/mol
LogP2.90
Rot. Bonds17

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

N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide (PubChem CID 71185493) has the molecular formula C37H43N5O6S and a molecular weight of 685.85 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
PubChem CID71185493
Molecular FormulaC37H43N5O6S
Molecular Weight685.85 g/mol
Exact Mass685.29
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C37H43N5O6S/c1-3-48-31-17-15-28(16-18-31)22-34(41-35(43)25-40-49(46,47)32-19-9-26(2)10-20-32)37(45)42-33(21-27-7-5-4-6-8-27)36(44)39-24-30-13-11-29(23-38)12-14-30/h4-20,33-34,40H,3,21-25,38H2,1-2H3,(H,39,44)(H,41,43)(H,42,45)
InChIKeyCFJPNXPRDSFZJB-UHFFFAOYSA-N
XLogP2.90
TPSA168.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.85
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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]-3,3,3-trifluoropropanamide
CID 71185989
(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
(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-(trifluoromethyl)benzamide
CID 71185601
N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 140648381
(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30167399
(2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 71185702
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide (CID 71185493) is N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide is CCOc1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide?
The InChIKey is CFJPNXPRDSFZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O6S/c1-3-48-31-17-15-28(16-18-31)22-34(41-35(43)25-40-49(46,47)32-19-9-26(2)10-20-32)37(45)42-33(21-27-7-5-4-6-8-27)36(44)39-24-30-13-11-29(23-38)12-14-30/h4-20,33-34,40H,3,21-25,38H2,1-2H3,(H,39,44)(H,41,43)(H,42,45).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide has a molecular weight of 685.85 g/mol, XLogP of 2.90, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 71185493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).