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

C26H43N5O8 — CID 16746553

IUPACtert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43N5O8/c1-24(2,3)37-17(32)14-28-20(33)18-19(30-15-29-18)21(34)31-16(22(35)38-25(4,5)6)12-10-11-13-27-23(36)39-26(7,8)9/h15-16H,10-14H2,1-9H3,(H,27,36)(H,28,33)(H,29,30)(H,31,34)/t16-/m0/s1
InChIKeyGCFHWNYWBNODAW-INIZCTEOSA-N
MW553.66 g/mol
LogP2.62
Rot. Bonds11

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

tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate (PubChem CID 16746553) has the molecular formula C26H43N5O8 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate
PubChem CID16746553
Molecular FormulaC26H43N5O8
Molecular Weight553.66 g/mol
Exact Mass553.31
IUPAC Nametert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43N5O8/c1-24(2,3)37-17(32)14-28-20(33)18-19(30-15-29-18)21(34)31-16(22(35)38-25(4,5)6)12-10-11-13-27-23(36)39-26(7,8)9/h15-16H,10-14H2,1-9H3,(H,27,36)(H,28,33)(H,29,30)(H,31,34)/t16-/m0/s1
InChIKeyGCFHWNYWBNODAW-INIZCTEOSA-N
XLogP2.62
TPSA177.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate (CID 16746553) is tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate is CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate?
The InChIKey is GCFHWNYWBNODAW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H43N5O8/c1-24(2,3)37-17(32)14-28-20(33)18-19(30-15-29-18)21(34)31-16(22(35)38-25(4,5)6)12-10-11-13-27-23(36)39-26(7,8)9/h15-16H,10-14H2,1-9H3,(H,27,36)(H,28,33)(H,29,30)(H,31,34)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate?
tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate has a molecular weight of 553.66 g/mol, XLogP of 2.62, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 16746553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).