tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

C26H31N5O4 — CID 76700702

IUPACtert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NC(Cc1ccc(-c2ccc(C#N)nc2)cc1)C(N)=O
InChIInChI=1S/C26H31N5O4/c1-26(2,3)35-25(34)31-13-5-4-6-22(31)24(33)30-21(23(28)32)14-17-7-9-18(10-8-17)19-11-12-20(15-27)29-16-19/h7-12,16,21-22H,4-6,13-14H2,1-3H3,(H2,28,32)(H,30,33)
InChIKeyQJJSCOMDYVEDNP-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.92
Rot. Bonds6

About tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 76700702) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID76700702
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nametert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NC(Cc1ccc(-c2ccc(C#N)nc2)cc1)C(N)=O
InChIInChI=1S/C26H31N5O4/c1-26(2,3)35-25(34)31-13-5-4-6-22(31)24(33)30-21(23(28)32)14-17-7-9-18(10-8-17)19-11-12-20(15-27)29-16-19/h7-12,16,21-22H,4-6,13-14H2,1-3H3,(H2,28,32)(H,30,33)
InChIKeyQJJSCOMDYVEDNP-UHFFFAOYSA-N
XLogP2.92
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 163978389
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CID 87553693
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CID 67269266
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
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tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 167346789
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
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CID 3237360
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 177315861

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 76700702) is tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)NC(Cc1ccc(-c2ccc(C#N)nc2)cc1)C(N)=O.
What is the InChIKey of tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is QJJSCOMDYVEDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-26(2,3)35-25(34)31-13-5-4-6-22(31)24(33)30-21(23(28)32)14-17-7-9-18(10-8-17)19-11-12-20(15-27)29-16-19/h7-12,16,21-22H,4-6,13-14H2,1-3H3,(H2,28,32)(H,30,33).
What are the key properties of tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 76700702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).