tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate

C21H27ClN4O4 — CID 16746611

IUPACtert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27ClN4O4/c1-12(2)10-15(20(29)30-21(3,4)5)26-19(28)17-16(23-11-24-17)18(27)25-14-8-6-13(22)7-9-14/h6-9,11-12,15H,10H2,1-5H3,(H,23,24)(H,25,27)(H,26,28)/t15-/m0/s1
InChIKeyVUNVQXMHERVYHC-HNNXBMFYSA-N
MW434.92 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate (PubChem CID 16746611) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate
PubChem CID16746611
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27ClN4O4/c1-12(2)10-15(20(29)30-21(3,4)5)26-19(28)17-16(23-11-24-17)18(27)25-14-8-6-13(22)7-9-14/h6-9,11-12,15H,10H2,1-5H3,(H,23,24)(H,25,27)(H,26,28)/t15-/m0/s1
InChIKeyVUNVQXMHERVYHC-HNNXBMFYSA-N
XLogP3.80
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

Ilp-IV-50
CID 16746604
Ilp-IV-56
CID 16746625
Ilp-IV-14
CID 16746597
Ilp-IV-11
CID 16746616
Ilp-IV-29
CID 16746621
(2S)-2-[[[4-[(4-chloroanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexanoic acid tert-butyl ester
CID 16746627
N~4~-(4-chlorophenyl)-N~5~-methyl-1H-imidazole-4,5-dicarboxamide
CID 965336
5-N-benzyl-4-N-(4-chlorophenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736416
tert-butyl (2S)-3-phenyl-2-[[4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
CID 16196399
(2S)-4-methyl-2-[[oxo-[5-[oxo-[(phenylmethyl)amino]methyl]-1H-imidazol-4-yl]methyl]amino]pentanoic acid tert-butyl ester
CID 16196401
Ilp-II-71
CID 16196404
Ilp-II-22
CID 16196421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate (CID 16746611) is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate?
The InChIKey is VUNVQXMHERVYHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-12(2)10-15(20(29)30-21(3,4)5)26-19(28)17-16(23-11-24-17)18(27)25-14-8-6-13(22)7-9-14/h6-9,11-12,15H,10H2,1-5H3,(H,23,24)(H,25,27)(H,26,28)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate has a molecular weight of 434.92 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 16746611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).