tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H32FN5O4 — CID 68679789

IUPACtert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1CCc2nc(NC(=O)c3ccc(F)cc3)ncc2C1
InChIInChI=1S/C29H32FN5O4/c1-29(2,3)39-28(38)34-24(15-18-7-5-4-6-8-18)26(37)32-22-13-14-23-20(16-22)17-31-27(33-23)35-25(36)19-9-11-21(30)12-10-19/h4-12,17,22,24H,13-16H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,35,36)
InChIKeyCILPOKGRYJQPMC-UHFFFAOYSA-N
MW533.60 g/mol
LogP3.98
Rot. Bonds7

About tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 68679789) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID68679789
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Nametert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1CCc2nc(NC(=O)c3ccc(F)cc3)ncc2C1
InChIInChI=1S/C29H32FN5O4/c1-29(2,3)39-28(38)34-24(15-18-7-5-4-6-8-18)26(37)32-22-13-14-23-20(16-22)17-31-27(33-23)35-25(36)19-9-11-21(30)12-10-19/h4-12,17,22,24H,13-16H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,35,36)
InChIKeyCILPOKGRYJQPMC-UHFFFAOYSA-N
XLogP3.98
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10142183
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate
CID 55962083
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
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
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46211901
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 165121978
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 68679789) is tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1CCc2nc(NC(=O)c3ccc(F)cc3)ncc2C1.
What is the InChIKey of tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is CILPOKGRYJQPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-29(2,3)39-28(38)34-24(15-18-7-5-4-6-8-18)26(37)32-22-13-14-23-20(16-22)17-31-27(33-23)35-25(36)19-9-11-21(30)12-10-19/h4-12,17,22,24H,13-16H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,35,36).
What are the key properties of tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 533.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[(4-fluorobenzoyl)amino]-5,6,7,8-tetrahydroquinazolin-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 68679789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).