ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C26H32N4O3S — CID 11431591

IUPACethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C
InChIInChI=1S/C26H32N4O3S/c1-4-33-26(32)24(11-12-34-3)30-25(31)22-10-9-19(14-27-15-20-16-28-17-29-20)13-23(22)21-8-6-5-7-18(21)2/h5-10,13,16-17,24,27H,4,11-12,14-15H2,1-3H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyWIQOFQRWRAGRSV-DEOSSOPVSA-N
MW480.63 g/mol
LogP4.09
Rot. Bonds12

About ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 11431591) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID11431591
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Nameethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C
InChIInChI=1S/C26H32N4O3S/c1-4-33-26(32)24(11-12-34-3)30-25(31)22-10-9-19(14-27-15-20-16-28-17-29-20)13-23(22)21-8-6-5-7-18(21)2/h5-10,13,16-17,24,27H,4,11-12,14-15H2,1-3H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyWIQOFQRWRAGRSV-DEOSSOPVSA-N
XLogP4.09
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10815574
ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 86756645
4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid
CID 20623738
methyl (2S)-2-[[4-[2-(butylamino)-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91196680
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393
lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699119
2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699616
(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
(2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953522
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 11431591) is ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C.
What is the InChIKey of ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is WIQOFQRWRAGRSV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-4-33-26(32)24(11-12-34-3)30-25(31)22-10-9-19(14-27-15-20-16-28-17-29-20)13-23(22)21-8-6-5-7-18(21)2/h5-10,13,16-17,24,27H,4,11-12,14-15H2,1-3H3,(H,28,29)(H,30,31)/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 480.63 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 11431591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).