tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate

C22H36FN5O7 — CID 162352879

IUPACtert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate
SMILESCC(C)(C)OC(=O)NC(CC(CCCF)C(=O)NCCn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C22H36FN5O7/c1-21(2,3)34-18(30)16(26-20(31)35-22(4,5)6)14-15(8-7-9-23)17(29)24-10-12-27-13-11-25-19(27)28(32)33/h11,13,15-16H,7-10,12,14H2,1-6H3,(H,24,29)(H,26,31)
InChIKeyXOHJTYBFYUGHKK-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.90
Rot. Bonds12

About tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate

tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate (PubChem CID 162352879) has the molecular formula C22H36FN5O7 and a molecular weight of 501.56 g/mol. Its IUPAC name is tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate
PubChem CID162352879
Molecular FormulaC22H36FN5O7
Molecular Weight501.56 g/mol
Exact Mass501.26
IUPAC Nametert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate
SMILESCC(C)(C)OC(=O)NC(CC(CCCF)C(=O)NCCn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C22H36FN5O7/c1-21(2,3)34-18(30)16(26-20(31)35-22(4,5)6)14-15(8-7-9-23)17(29)24-10-12-27-13-11-25-19(27)28(32)33/h11,13,15-16H,7-10,12,14H2,1-6H3,(H,24,29)(H,26,31)
InChIKeyXOHJTYBFYUGHKK-UHFFFAOYSA-N
XLogP2.90
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
CID 162352867
2-Amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
CID 162352868
ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 162352878
3-Amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
CID 175396666
2-Amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
CID 175396687
5-[[6-Methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 59903927
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate
CID 151209762
ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate
CID 162352866
Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]-7-(oxan-2-yloxy)heptanoate
CID 162352874
methyl (2S)-2-[[(4S)-4-(imidazole-1-carbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]octanoate
CID 167146979
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate
CID 170738307
Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoate
CID 174175732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate?
The IUPAC name of tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate (CID 162352879) is tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate.
What is the SMILES notation for tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate?
The canonical SMILES for tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate is CC(C)(C)OC(=O)NC(CC(CCCF)C(=O)NCCn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate?
The InChIKey is XOHJTYBFYUGHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O7/c1-21(2,3)34-18(30)16(26-20(31)35-22(4,5)6)14-15(8-7-9-23)17(29)24-10-12-27-13-11-25-19(27)28(32)33/h11,13,15-16H,7-10,12,14H2,1-6H3,(H,24,29)(H,26,31).
What are the key properties of tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate?
tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate has a molecular weight of 501.56 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate is sourced from PubChem (CID 162352879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).