(2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H32N6O3S — CID 10438437

IUPAC(2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cccc(CN(Cc2ccc(C#N)cc2)Cc2cncn2Cc2ccc(C#N)cc2)c1)C(=O)O
InChIInChI=1S/C33H32N6O3S/c1-43-14-13-31(33(41)42)37-32(40)29-4-2-3-28(15-29)20-38(19-26-9-5-24(16-34)6-10-26)22-30-18-36-23-39(30)21-27-11-7-25(17-35)8-12-27/h2-12,15,18,23,31H,13-14,19-22H2,1H3,(H,37,40)(H,41,42)/t31-/m0/s1
InChIKeyUYKAYMDFMOZSIG-HKBQPEDESA-N
MW592.73 g/mol
LogP4.81
Rot. Bonds14

About (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10438437) has the molecular formula C33H32N6O3S and a molecular weight of 592.73 g/mol. Its IUPAC name is (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10438437
Molecular FormulaC33H32N6O3S
Molecular Weight592.73 g/mol
Exact Mass592.23
IUPAC Name(2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cccc(CN(Cc2ccc(C#N)cc2)Cc2cncn2Cc2ccc(C#N)cc2)c1)C(=O)O
InChIInChI=1S/C33H32N6O3S/c1-43-14-13-31(33(41)42)37-32(40)29-4-2-3-28(15-29)20-38(19-26-9-5-24(16-34)6-10-26)22-30-18-36-23-39(30)21-27-11-7-25(17-35)8-12-27/h2-12,15,18,23,31H,13-14,19-22H2,1H3,(H,37,40)(H,41,42)/t31-/m0/s1
InChIKeyUYKAYMDFMOZSIG-HKBQPEDESA-N
XLogP4.81
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-{[(1H-imidazol-4-ylmethyl)amino]methyl}-2-(2-methylphenyl)phenyl)formamido]-4-(methylsulfanyl)butanoic acid
CID 9981319
(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530496
(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622765
(S)-2-[2-({(S)-3-Methyl-2-[2-(3-naphthalen-2-ylmethyl-3H-imidazol-4-yl)-acetylamino]-pentyl}-naphthalen-1-ylmethyl-amino)-acetylamino]-4-methylsulfanyl-butyric acid
CID 44341781
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375291
(2S)-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375314
(2S)-2-[[4-[(E)-2-imidazol-1-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 9890363
(S)-2-{2-[((S)-2-{2-[3-((E)-3,7-Dimethyl-octa-2,6-dienyl)-3H-imidazol-4-yl]-acetylamino}-3-methyl-pentyl)-naphthalen-1-ylmethyl-amino]-acetylamino}-4-methylsulfanyl-butyric acid
CID 44341773
(S)-2-[2-({(S)-3-Methyl-2-[2-(3-naphthalen-1-ylmethyl-3H-imidazol-4-yl)-acetylamino]-pentyl}-naphthalen-1-ylmethyl-amino)-acetylamino]-4-methylsulfanyl-butyric acid
CID 44341788
(S)-2-[2-({(S)-2-[2-(3-Benzyl-3H-imidazol-4-yl)-acetylamino]-3-methyl-pentyl}-naphthalen-1-ylmethyl-amino)-acetylamino]-4-methylsulfanyl-butyric acid
CID 44341885
(S)-2-{2-[((S)-2-{2-[3-(4-Fluoro-benzyl)-3H-imidazol-4-yl]-acetylamino}-3-methyl-pentyl)-naphthalen-1-ylmethyl-amino]-acetylamino}-4-methylsulfanyl-butyric acid
CID 44342060
(2S)-2-[[2-[[(2S,3R)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 44445070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10438437) is (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cccc(CN(Cc2ccc(C#N)cc2)Cc2cncn2Cc2ccc(C#N)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UYKAYMDFMOZSIG-HKBQPEDESA-N. The full InChI is InChI=1S/C33H32N6O3S/c1-43-14-13-31(33(41)42)37-32(40)29-4-2-3-28(15-29)20-38(19-26-9-5-24(16-34)6-10-26)22-30-18-36-23-39(30)21-27-11-7-25(17-35)8-12-27/h2-12,15,18,23,31H,13-14,19-22H2,1H3,(H,37,40)(H,41,42)/t31-/m0/s1.
What are the key properties of (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 592.73 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[(4-cyanophenyl)methyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10438437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).