methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride

C22H30Cl2N6O3S — CID 22862375

IUPACmethyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cccc(CN(Cc2cnc[nH]2)Cc2cnc[nH]2)c1.Cl.Cl
InChIInChI=1S/C22H28N6O3S.2ClH/c1-31-22(30)20(6-7-32-2)27-21(29)17-5-3-4-16(8-17)11-28(12-18-9-23-14-25-18)13-19-10-24-15-26-19;;/h3-5,8-10,14-15,20H,6-7,11-13H2,1-2H3,(H,23,25)(H,24,26)(H,27,29);2*1H/t20-;;/m0../s1
InChIKeyLQFDZWBIOPOFOB-FJSYBICCSA-N
MW529.49 g/mol
LogP3.20
Rot. Bonds12

About methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride

methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride (PubChem CID 22862375) has the molecular formula C22H30Cl2N6O3S and a molecular weight of 529.49 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
PubChem CID22862375
Molecular FormulaC22H30Cl2N6O3S
Molecular Weight529.49 g/mol
Exact Mass528.15
IUPAC Namemethyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cccc(CN(Cc2cnc[nH]2)Cc2cnc[nH]2)c1.Cl.Cl
InChIInChI=1S/C22H28N6O3S.2ClH/c1-31-22(30)20(6-7-32-2)27-21(29)17-5-3-4-16(8-17)11-28(12-18-9-23-14-25-18)13-19-10-24-15-26-19;;/h3-5,8-10,14-15,20H,6-7,11-13H2,1-2H3,(H,23,25)(H,24,26)(H,27,29);2*1H/t20-;;/m0../s1
InChIKeyLQFDZWBIOPOFOB-FJSYBICCSA-N
XLogP3.20
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862368
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668
2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18670879
methyl 4-methylsulfanyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]butanoate
CID 71949726
(2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-[(3-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22875936
methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate
CID 124661572
2-(1H-imidazol-5-yl)-1-pyrrolidin-1-ylethanone;methyl 2-[[2-[(3-cyclopropylphenyl)methylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 70179907
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
methyl (2S)-2-[[2-[[(2S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 57254512

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride?
The IUPAC name of methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride (CID 22862375) is methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride.
What is the SMILES notation for methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride?
The canonical SMILES for methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride is COC(=O)[C@H](CCSC)NC(=O)c1cccc(CN(Cc2cnc[nH]2)Cc2cnc[nH]2)c1.Cl.Cl.
What is the InChIKey of methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride?
The InChIKey is LQFDZWBIOPOFOB-FJSYBICCSA-N. The full InChI is InChI=1S/C22H28N6O3S.2ClH/c1-31-22(30)20(6-7-32-2)27-21(29)17-5-3-4-16(8-17)11-28(12-18-9-23-14-25-18)13-19-10-24-15-26-19;;/h3-5,8-10,14-15,20H,6-7,11-13H2,1-2H3,(H,23,25)(H,24,26)(H,27,29);2*1H/t20-;;/m0../s1.
What are the key properties of methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride?
methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride has a molecular weight of 529.49 g/mol, XLogP of 3.20, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride is sourced from PubChem (CID 22862375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).