methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

C31H34N4O5S2 — CID 54124234

IUPACmethyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NC(Cc2cnc[nH]2)S(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H34N4O5S2/c1-21-9-12-25(13-10-21)42(38,39)29(18-24-19-32-20-33-24)34-23-11-14-26(27(17-23)22-7-5-4-6-8-22)30(36)35-28(15-16-41-3)31(37)40-2/h4-14,17,19-20,28-29,34H,15-16,18H2,1-3H3,(H,32,33)(H,35,36)/t28-,29?/m0/s1
InChIKeyNPVPJOHOQBDTLS-XLTVJXRZSA-N
MW606.77 g/mol
LogP4.86
Rot. Bonds13

About methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 54124234) has the molecular formula C31H34N4O5S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID54124234
Molecular FormulaC31H34N4O5S2
Molecular Weight606.77 g/mol
Exact Mass606.20
IUPAC Namemethyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NC(Cc2cnc[nH]2)S(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H34N4O5S2/c1-21-9-12-25(13-10-21)42(38,39)29(18-24-19-32-20-33-24)34-23-11-14-26(27(17-23)22-7-5-4-6-8-22)30(36)35-28(15-16-41-3)31(37)40-2/h4-14,17,19-20,28-29,34H,15-16,18H2,1-3H3,(H,32,33)(H,35,36)/t28-,29?/m0/s1
InChIKeyNPVPJOHOQBDTLS-XLTVJXRZSA-N
XLogP4.86
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.77
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623362
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate
CID 20622855
methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862368
(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 54017840
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668
methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18670879
ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 11431591
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926794

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate (CID 54124234) is methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC(Cc2cnc[nH]2)S(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is NPVPJOHOQBDTLS-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H34N4O5S2/c1-21-9-12-25(13-10-21)42(38,39)29(18-24-19-32-20-33-24)34-23-11-14-26(27(17-23)22-7-5-4-6-8-22)30(36)35-28(15-16-41-3)31(37)40-2/h4-14,17,19-20,28-29,34H,15-16,18H2,1-3H3,(H,32,33)(H,35,36)/t28-,29?/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 606.77 g/mol, XLogP of 4.86, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54124234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).