tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate

C27H28FN3O4 — CID 55967903

IUPACtert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)ccc1F
InChIInChI=1S/C27H28FN3O4/c1-27(2,3)35-26(34)31-22-17-20(14-15-21(22)28)29-25(33)23(16-18-10-6-4-7-11-18)30-24(32)19-12-8-5-9-13-19/h4-15,17,23H,16H2,1-3H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyQHUFWXFEGIXRTO-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.15
Rot. Bonds7

About tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate

tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate (PubChem CID 55967903) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate
PubChem CID55967903
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Nametert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)ccc1F
InChIInChI=1S/C27H28FN3O4/c1-27(2,3)35-26(34)31-22-17-20(14-15-21(22)28)29-25(33)23(16-18-10-6-4-7-11-18)30-24(32)19-12-8-5-9-13-19/h4-15,17,23H,16H2,1-3H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyQHUFWXFEGIXRTO-UHFFFAOYSA-N
XLogP5.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
N-[1-[4-fluoro-3-[(2-phenylacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 112837580
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate
CID 86970318
N-[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42904742
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
N-[1-(3-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
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N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate (CID 55967903) is tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)ccc1F.
What is the InChIKey of tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate?
The InChIKey is QHUFWXFEGIXRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-27(2,3)35-26(34)31-22-17-20(14-15-21(22)28)29-25(33)23(16-18-10-6-4-7-11-18)30-24(32)19-12-8-5-9-13-19/h4-15,17,23H,16H2,1-3H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate?
tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate has a molecular weight of 477.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 55967903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).