N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide

C28H39N5O3 — CID 71185882

IUPACN-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide
SMILESNCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(CC2CCCCC2)NCC(N)=O)cc1
InChIInChI=1S/C28H39N5O3/c29-17-22-11-13-23(14-12-22)18-32-27(35)25(16-21-9-5-2-6-10-21)33-28(36)24(31-19-26(30)34)15-20-7-3-1-4-8-20/h2,5-6,9-14,20,24-25,31H,1,3-4,7-8,15-19,29H2,(H2,30,34)(H,32,35)(H,33,36)/t24?,25-/m0/s1
InChIKeyAVERXCDVOOTDJJ-BBMPLOMVSA-N
MW493.65 g/mol
LogP1.90
Rot. Bonds13

About N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide

N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide (PubChem CID 71185882) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide
PubChem CID71185882
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC NameN-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide
SMILESNCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(CC2CCCCC2)NCC(N)=O)cc1
InChIInChI=1S/C28H39N5O3/c29-17-22-11-13-23(14-12-22)18-32-27(35)25(16-21-9-5-2-6-10-21)33-28(36)24(31-19-26(30)34)15-20-7-3-1-4-8-20/h2,5-6,9-14,20,24-25,31H,1,3-4,7-8,15-19,29H2,(H2,30,34)(H,32,35)(H,33,36)/t24?,25-/m0/s1
InChIKeyAVERXCDVOOTDJJ-BBMPLOMVSA-N
XLogP1.90
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide
CID 90301882
(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
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
2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 68538807
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-3-cyclohexylpropanamide
CID 101146924
(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
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635068
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide?
The IUPAC name of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide (CID 71185882) is N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide?
The canonical SMILES for N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide is NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(CC2CCCCC2)NCC(N)=O)cc1.
What is the InChIKey of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide?
The InChIKey is AVERXCDVOOTDJJ-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H39N5O3/c29-17-22-11-13-23(14-12-22)18-32-27(35)25(16-21-9-5-2-6-10-21)33-28(36)24(31-19-26(30)34)15-20-7-3-1-4-8-20/h2,5-6,9-14,20,24-25,31H,1,3-4,7-8,15-19,29H2,(H2,30,34)(H,32,35)(H,33,36)/t24?,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide?
N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide has a molecular weight of 493.65 g/mol, XLogP of 1.90, 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]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide is sourced from PubChem (CID 71185882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).