5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C29H30Cl4N4O7 — CID 69054125

IUPAC5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)NCCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1
InChIInChI=1S/C29H30Cl4N4O7/c1-29(2,3)43-28(42)35-20(10-11-23(38)39)26(40)34-12-13-37(27(41)25(32)33)17-7-4-6-16(14-17)22-15-21(36-44-22)24-18(30)8-5-9-19(24)31/h4-9,14-15,20,25H,10-13H2,1-3H3,(H,34,40)(H,35,42)(H,38,39)
InChIKeyGKZVFQLSKCXLGS-UHFFFAOYSA-N
MW688.39 g/mol
LogP6.33
Rot. Bonds12

About 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 69054125) has the molecular formula C29H30Cl4N4O7 and a molecular weight of 688.39 g/mol. Its IUPAC name is 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID69054125
Molecular FormulaC29H30Cl4N4O7
Molecular Weight688.39 g/mol
Exact Mass686.09
IUPAC Name5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)NCCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1
InChIInChI=1S/C29H30Cl4N4O7/c1-29(2,3)43-28(42)35-20(10-11-23(38)39)26(40)34-12-13-37(27(41)25(32)33)17-7-4-6-16(14-17)22-15-21(36-44-22)24-18(30)8-5-9-19(24)31/h4-9,14-15,20,25H,10-13H2,1-3H3,(H,34,40)(H,35,42)(H,38,39)
InChIKeyGKZVFQLSKCXLGS-UHFFFAOYSA-N
XLogP6.33
TPSA151.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.39
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene
CID 160507281
(4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid
CID 86608879
tert-butyl N-[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate;1,3-dichloro-2-methylbenzene
CID 159623751
tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55543510
tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate
CID 69370978
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethyl]amino]ethylamino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 42643619
(4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 126673484
4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid
CID 10507762
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539

Frequently Asked Questions

What is the IUPAC name of 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 69054125) is 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)NCCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1.
What is the InChIKey of 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is GKZVFQLSKCXLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl4N4O7/c1-29(2,3)43-28(42)35-20(10-11-23(38)39)26(40)34-12-13-37(27(41)25(32)33)17-7-4-6-16(14-17)22-15-21(36-44-22)24-18(30)8-5-9-19(24)31/h4-9,14-15,20,25H,10-13H2,1-3H3,(H,34,40)(H,35,42)(H,38,39).
What are the key properties of 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 688.39 g/mol, XLogP of 6.33, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 69054125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).