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

C22H30N4O5 — CID 16746630

IUPACtert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate
SMILESCOc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30N4O5/c1-13(2)11-16(21(29)31-22(3,4)5)26-20(28)18-17(23-12-24-18)19(27)25-14-7-9-15(30-6)10-8-14/h7-10,12-13,16H,11H2,1-6H3,(H,23,24)(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyXHGBZSUBVIBCQZ-INIZCTEOSA-N
MW430.51 g/mol
LogP3.16
Rot. Bonds8

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

tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate (PubChem CID 16746630) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate
PubChem CID16746630
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Nametert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate
SMILESCOc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30N4O5/c1-13(2)11-16(21(29)31-22(3,4)5)26-20(28)18-17(23-12-24-18)19(27)25-14-7-9-15(30-6)10-8-14/h7-10,12-13,16H,11H2,1-6H3,(H,23,24)(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyXHGBZSUBVIBCQZ-INIZCTEOSA-N
XLogP3.16
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

Ilp-IV-15
CID 16746610
N~4~-(3-methoxyphenyl)-N~5~-methyl-1H-imidazole-4,5-dicarboxamide
CID 851156
1H-Imidazole-4,5-dicarboxylic acid bis-[(2-methoxy-phenyl)-amide]
CID 1104762
N4,N5-Bis(2-ethoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 3244252
1H-Imidazole-4-carboxamide, N-(4-methoxyphenyl)-
CID 5297379
(2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-ethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-valeric acid benzyl ester
CID 16746570
N~4~-(2-methoxyphenyl)-N~5~-methyl-1H-imidazole-4,5-dicarboxamide
CID 851155
4-N-(4-methoxyphenyl)-5-N-(2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 1504661
benzyl (2S)-2-[[5-[benzyl(methyl)carbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
CID 16196410
Ilp-II-49
CID 16196666
benzyl (2S)-4-methyl-2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
CID 16745378
tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate
CID 16746556

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate (CID 16746630) is tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate is COc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate?
The InChIKey is XHGBZSUBVIBCQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-13(2)11-16(21(29)31-22(3,4)5)26-20(28)18-17(23-12-24-18)19(27)25-14-7-9-15(30-6)10-8-14/h7-10,12-13,16H,11H2,1-6H3,(H,23,24)(H,25,27)(H,26,28)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate has a molecular weight of 430.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 16746630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).