N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide

C31H34N4O4 — CID 140648381

IUPACN-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(C[C@@H](NC(=O)CC)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C31H34N4O4/c1-3-29(36)34-28(19-23-14-16-26(17-15-23)39-4-2)31(38)35-27(18-22-8-6-5-7-9-22)30(37)33-21-25-12-10-24(20-32)11-13-25/h5-17,27-28H,3-4,18-19,21H2,1-2H3,(H,33,37)(H,34,36)(H,35,38)/t27?,28-/m1/s1
InChIKeyWKSXNAJZNPINDW-PLYLYKGUSA-N
MW526.64 g/mol
LogP3.44
Rot. Bonds13

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

N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide (PubChem CID 140648381) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
PubChem CID140648381
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(C[C@@H](NC(=O)CC)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C31H34N4O4/c1-3-29(36)34-28(19-23-14-16-26(17-15-23)39-4-2)31(38)35-27(18-22-8-6-5-7-9-22)30(37)33-21-25-12-10-24(20-32)11-13-25/h5-17,27-28H,3-4,18-19,21H2,1-2H3,(H,33,37)(H,34,36)(H,35,38)/t27?,28-/m1/s1
InChIKeyWKSXNAJZNPINDW-PLYLYKGUSA-N
XLogP3.44
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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
(2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 71185702
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
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[2-(dimethylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71185945
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
CID 71185493
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide
CID 71185841
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-[(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 N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide (CID 140648381) is N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide is CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is WKSXNAJZNPINDW-PLYLYKGUSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-3-29(36)34-28(19-23-14-16-26(17-15-23)39-4-2)31(38)35-27(18-22-8-6-5-7-9-22)30(37)33-21-25-12-10-24(20-32)11-13-25/h5-17,27-28H,3-4,18-19,21H2,1-2H3,(H,33,37)(H,34,36)(H,35,38)/t27?,28-/m1/s1.
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide?
N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 526.64 g/mol, XLogP of 3.44, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 140648381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).