methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate

C25H26N4O3S — CID 18670879

IUPACmethyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cn(Cc2cnc[nH]2)cc1-c1cccc2ccccc12
InChIInChI=1S/C25H26N4O3S/c1-32-25(31)23(10-11-33-2)28-24(30)22-15-29(13-18-12-26-16-27-18)14-21(22)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12,14-16,23H,10-11,13H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyKOJVDDZSSGEVLJ-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.10
Rot. Bonds9

About methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 18670879) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID18670879
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Namemethyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cn(Cc2cnc[nH]2)cc1-c1cccc2ccccc12
InChIInChI=1S/C25H26N4O3S/c1-32-25(31)23(10-11-33-2)28-24(30)22-15-29(13-18-12-26-16-27-18)14-21(22)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12,14-16,23H,10-11,13H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyKOJVDDZSSGEVLJ-UHFFFAOYSA-N
XLogP4.10
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862368
methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
CID 22862375
methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate
CID 18738707
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 11431591
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668
methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 54124234
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
methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-4-methoxybutanoate
CID 20624075
methyl 2-[[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 45184945
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate (CID 18670879) is methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1cn(Cc2cnc[nH]2)cc1-c1cccc2ccccc12.
What is the InChIKey of methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is KOJVDDZSSGEVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-32-25(31)23(10-11-33-2)28-24(30)22-15-29(13-18-12-26-16-27-18)14-21(22)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12,14-16,23H,10-11,13H2,1-2H3,(H,26,27)(H,28,30).
What are the key properties of methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 462.58 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 18670879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).