tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate

C27H30N4O4 — CID 55978873

IUPACtert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C27H30N4O4/c1-27(2,3)35-26(34)31-23(17-19-8-5-4-6-9-19)25(33)29-18-20-10-7-11-22(16-20)30-24(32)21-12-14-28-15-13-21/h4-16,23H,17-18H2,1-3H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyBDOKWHATXRUEJO-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.09
Rot. Bonds8

About tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate (PubChem CID 55978873) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
PubChem CID55978873
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Nametert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C27H30N4O4/c1-27(2,3)35-26(34)31-23(17-19-8-5-4-6-9-19)25(33)29-18-20-10-7-11-22(16-20)30-24(32)21-12-14-28-15-13-21/h4-16,23H,17-18H2,1-3H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyBDOKWHATXRUEJO-UHFFFAOYSA-N
XLogP4.09
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
CID 86673154
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55954768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate (CID 55978873) is tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCc1cccc(NC(=O)c2ccncc2)c1.
What is the InChIKey of tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate?
The InChIKey is BDOKWHATXRUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-27(2,3)35-26(34)31-23(17-19-8-5-4-6-9-19)25(33)29-18-20-10-7-11-22(16-20)30-24(32)21-12-14-28-15-13-21/h4-16,23H,17-18H2,1-3H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate has a molecular weight of 474.56 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 55978873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).