ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate

C26H39N5O5 — CID 164864893

IUPACethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate
SMILES[H]/N=C/C[C@@H](C[C@@H](c1cccnc1)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H39N5O5/c1-7-26(8-2)16-21(32)31(23(30-26)29-24(34)36-25(4,5)6)20(19-11-10-14-28-17-19)15-18(12-13-27)22(33)35-9-3/h10-11,13-14,17-18,20,27H,7-9,12,15-16H2,1-6H3,(H,29,30,34)/b27-13+/t18-,20-/m0/s1
InChIKeyZKYDHHGLYIMGPK-WVAXHMSFSA-N
MW501.63 g/mol
LogP4.40
Rot. Bonds10

About ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate

ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate (PubChem CID 164864893) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate
PubChem CID164864893
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
IUPAC Nameethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate
SMILES[H]/N=C/C[C@@H](C[C@@H](c1cccnc1)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H39N5O5/c1-7-26(8-2)16-21(32)31(23(30-26)29-24(34)36-25(4,5)6)20(19-11-10-14-28-17-19)15-18(12-13-27)22(33)35-9-3/h10-11,13-14,17-18,20,27H,7-9,12,15-16H2,1-6H3,(H,29,30,34)/b27-13+/t18-,20-/m0/s1
InChIKeyZKYDHHGLYIMGPK-WVAXHMSFSA-N
XLogP4.40
TPSA134.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate with MolForge

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Related Compounds

(4R,5R,6R)-1-ethyl-6-methyl-4-phenyl-2-[2-(3-pyridinyl)ethylamino]-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693590
Ethyl 4-oxo-2-(piperidin-1-yl)-6-(pyridin-3-yl)-1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 16419522
Ethyl 2-(morpholin-4-yl)-4-oxo-6-(pyridin-3-yl)-1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 16425475
methyl (4R,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate
CID 135998830
Methyl 1-ethyl-6-methyl-4-phenyl-2-(2-pyridin-3-ylethylimino)-1,3-diazinane-5-carboxylate
CID 136240308
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butanoyl (2R)-3-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
CID 18391785
2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594268
2-[7-[[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butanoylamino]methyl]-5H-benzo[7]annulen-5-yl]acetic acid
CID 22594328
3-Benzylamino-3-[6-(tert-butoxycarbonyl-methyl-amino)-pyridin-3-yl]-propionic acid ethyl ester
CID 54083939
Ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate
CID 54164532
Ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate
CID 54224160
Ethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]butanoate
CID 54548263

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate?
The IUPAC name of ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate (CID 164864893) is ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate.
What is the SMILES notation for ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate?
The canonical SMILES for ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate is [H]/N=C/C[C@@H](C[C@@H](c1cccnc1)N1C(=O)CC(CC)(CC)N=C1NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate?
The InChIKey is ZKYDHHGLYIMGPK-WVAXHMSFSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-7-26(8-2)16-21(32)31(23(30-26)29-24(34)36-25(4,5)6)20(19-11-10-14-28-17-19)15-18(12-13-27)22(33)35-9-3/h10-11,13-14,17-18,20,27H,7-9,12,15-16H2,1-6H3,(H,29,30,34)/b27-13+/t18-,20-/m0/s1.
What are the key properties of ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate?
ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate has a molecular weight of 501.63 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-2-(2-iminoethyl)-4-pyridin-3-ylbutanoate is sourced from PubChem (CID 164864893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).