tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C26H36ClN5O6 — CID 16746627

IUPACtert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36ClN5O6/c1-25(2,3)37-23(35)18(9-7-8-14-28-24(36)38-26(4,5)6)32-22(34)20-19(29-15-30-20)21(33)31-17-12-10-16(27)11-13-17/h10-13,15,18H,7-9,14H2,1-6H3,(H,28,36)(H,29,30)(H,31,33)(H,32,34)/t18-/m0/s1
InChIKeyJLUULHGEQBSZIV-SFHVURJKSA-N
MW550.06 g/mol
LogP4.45
Rot. Bonds10

About tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 16746627) has the molecular formula C26H36ClN5O6 and a molecular weight of 550.06 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID16746627
Molecular FormulaC26H36ClN5O6
Molecular Weight550.06 g/mol
Exact Mass549.24
IUPAC Nametert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36ClN5O6/c1-25(2,3)37-23(35)18(9-7-8-14-28-24(36)38-26(4,5)6)32-22(34)20-19(29-15-30-20)21(33)31-17-12-10-16(27)11-13-17/h10-13,15,18H,7-9,14H2,1-6H3,(H,28,36)(H,29,30)(H,31,33)(H,32,34)/t18-/m0/s1
InChIKeyJLUULHGEQBSZIV-SFHVURJKSA-N
XLogP4.45
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
N~4~-(4-chlorophenyl)-N~5~-methyl-1H-imidazole-4,5-dicarboxamide
CID 965336
Ilp-II-73
CID 16196395
(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
Ilp-II-29
CID 16196483
Ilp-II-30
CID 16196487

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 16746627) is tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is JLUULHGEQBSZIV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H36ClN5O6/c1-25(2,3)37-23(35)18(9-7-8-14-28-24(36)38-26(4,5)6)32-22(34)20-19(29-15-30-20)21(33)31-17-12-10-16(27)11-13-17/h10-13,15,18H,7-9,14H2,1-6H3,(H,28,36)(H,29,30)(H,31,33)(H,32,34)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 550.06 g/mol, XLogP of 4.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 16746627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).