[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C20H25N5O4S2 — CID 134391439

IUPAC[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2nc(C)[nH]c2C)n1
InChIInChI=1S/C20H25N5O4S2/c1-4-15-11-30-20(23-15)18(24-19(26)10-17-12(2)21-13(3)22-17)9-14-5-7-16(8-6-14)25-31(27,28)29/h5-8,11,18,25H,4,9-10H2,1-3H3,(H,21,22)(H,24,26)(H,27,28,29)/t18-/m0/s1
InChIKeyWTDCHLFGBQKWJF-SFHVURJKSA-N
MW463.59 g/mol
LogP2.90
Rot. Bonds9

About [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 134391439) has the molecular formula C20H25N5O4S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID134391439
Molecular FormulaC20H25N5O4S2
Molecular Weight463.59 g/mol
Exact Mass463.13
IUPAC Name[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2nc(C)[nH]c2C)n1
InChIInChI=1S/C20H25N5O4S2/c1-4-15-11-30-20(23-15)18(24-19(26)10-17-12(2)21-13(3)22-17)9-14-5-7-16(8-6-14)25-31(27,28)29/h5-8,11,18,25H,4,9-10H2,1-3H3,(H,21,22)(H,24,26)(H,27,28,29)/t18-/m0/s1
InChIKeyWTDCHLFGBQKWJF-SFHVURJKSA-N
XLogP2.90
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2R)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24857208
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 166716537
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66705036
[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]ethyl]phenyl]sulfamic acid
CID 24815967
[4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 66704890
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66704689
[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167156187

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 134391439) is [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2nc(C)[nH]c2C)n1.
What is the InChIKey of [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is WTDCHLFGBQKWJF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N5O4S2/c1-4-15-11-30-20(23-15)18(24-19(26)10-17-12(2)21-13(3)22-17)9-14-5-7-16(8-6-14)25-31(27,28)29/h5-8,11,18,25H,4,9-10H2,1-3H3,(H,21,22)(H,24,26)(H,27,28,29)/t18-/m0/s1.
What are the key properties of [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 463.59 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 134391439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).