(2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C28H32N6O3S — CID 11376036

IUPAC(2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2cnc[nH]2)Cc2cnc[nH]2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C28H32N6O3S/c1-19-5-3-4-6-23(19)25-11-20(7-8-24(25)27(35)33-26(28(36)37)9-10-38-2)14-34(15-21-12-29-17-31-21)16-22-13-30-18-32-22/h3-8,11-13,17-18,26H,9-10,14-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,36,37)/t26-/m0/s1
InChIKeyDNQNJLLRSCYHPU-SANMLTNESA-N
MW532.67 g/mol
LogP4.25
Rot. Bonds13

About (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 11376036) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID11376036
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name(2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2cnc[nH]2)Cc2cnc[nH]2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C28H32N6O3S/c1-19-5-3-4-6-23(19)25-11-20(7-8-24(25)27(35)33-26(28(36)37)9-10-38-2)14-34(15-21-12-29-17-31-21)16-22-13-30-18-32-22/h3-8,11-13,17-18,26H,9-10,14-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,36,37)/t26-/m0/s1
InChIKeyDNQNJLLRSCYHPU-SANMLTNESA-N
XLogP4.25
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)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
GGTI-2133 free base
CID 9846868
(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530496
(2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10697722
CID 16760438
CID 16760438
(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
benzyl (2S)-2-[(4-{[(1H-imidazol-4-ylmethyl)amino]methyl}-2-(2-methylphenyl)phenyl)formamido]-4-(methylsulfanyl)butanoate
CID 11307268
(2S)-2-[[4-[(E)-2-imidazol-1-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 9890363
(S)-2-[((S)-2-{(S)-2-[2-(3H-Imidazol-4-yl)-ethylamino]-3-methyl-butyryl}-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl)-amino]-4-methylsulfanyl-butyric acid
CID 10413692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 11376036) is (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(Cc2cnc[nH]2)Cc2cnc[nH]2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DNQNJLLRSCYHPU-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-19-5-3-4-6-23(19)25-11-20(7-8-24(25)27(35)33-26(28(36)37)9-10-38-2)14-34(15-21-12-29-17-31-21)16-22-13-30-18-32-22/h3-8,11-13,17-18,26H,9-10,14-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,36,37)/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 532.67 g/mol, XLogP of 4.25, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 11376036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).