ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate

C29H41N5O8 — CID 16746599

IUPACethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H41N5O8/c1-8-40-25(37)18-12-14-19(15-13-18)33-23(35)21-22(32-17-31-21)24(36)34-20(26(38)41-28(2,3)4)11-9-10-16-30-27(39)42-29(5,6)7/h12-15,17,20H,8-11,16H2,1-7H3,(H,30,39)(H,31,32)(H,33,35)(H,34,36)/t20-/m0/s1
InChIKeyXIQFIGDBAIPLCI-FQEVSTJZSA-N
MW587.67 g/mol
LogP3.97
Rot. Bonds12

About ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate

ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate (PubChem CID 16746599) has the molecular formula C29H41N5O8 and a molecular weight of 587.67 g/mol. Its IUPAC name is ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate
PubChem CID16746599
Molecular FormulaC29H41N5O8
Molecular Weight587.67 g/mol
Exact Mass587.30
IUPAC Nameethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H41N5O8/c1-8-40-25(37)18-12-14-19(15-13-18)33-23(35)21-22(32-17-31-21)24(36)34-20(26(38)41-28(2,3)4)11-9-10-16-30-27(39)42-29(5,6)7/h12-15,17,20H,8-11,16H2,1-7H3,(H,30,39)(H,31,32)(H,33,35)(H,34,36)/t20-/m0/s1
InChIKeyXIQFIGDBAIPLCI-FQEVSTJZSA-N
XLogP3.97
TPSA177.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 53.97
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'}

Analyze ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

Ilp-IV-50
CID 16746604
Ilp-IV-15
CID 16746610
Ilp-IV-14
CID 16746597
Ilp-IV-11
CID 16746616
ethyl 4-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]benzoate
CID 6460733
Ilp-III-3
CID 24793486
(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
Ilp-IV-38
CID 16746594
Ilp-II-109
CID 24793387
Ilp-II-60
CID 16196393
Ilp-II-3
CID 16196394
Ilp-II-71
CID 16196404

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate (CID 16746599) is ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
The InChIKey is XIQFIGDBAIPLCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H41N5O8/c1-8-40-25(37)18-12-14-19(15-13-18)33-23(35)21-22(32-17-31-21)24(36)34-20(26(38)41-28(2,3)4)11-9-10-16-30-27(39)42-29(5,6)7/h12-15,17,20H,8-11,16H2,1-7H3,(H,30,39)(H,31,32)(H,33,35)(H,34,36)/t20-/m0/s1.
What are the key properties of ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate?
ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate has a molecular weight of 587.67 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16746599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).