methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride

C41H60ClF2N5O9S — CID 158694332

IUPACmethyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride
SMILESCCC(N)(CC)CC(=O)OC.CCC1(CC)CC(=O)N(Cc2cc(F)cc(C(=O)OC)c2)C(NC(=O)OC(C)(C)C)=N1.COC(=O)c1cc(F)cc(CNC(C)=S)c1.Cl
InChIInChI=1S/C22H30FN3O5.C11H12FNO2S.C8H17NO2.ClH/c1-7-22(8-2)12-17(27)26(19(25-22)24-20(29)31-21(3,4)5)13-14-9-15(18(28)30-6)11-16(23)10-14;1-7(16)13-6-8-3-9(11(14)15-2)5-10(12)4-8;1-4-8(9,5-2)6-7(10)11-3;/h9-11H,7-8,12-13H2,1-6H3,(H,24,25,29);3-5H,6H2,1-2H3,(H,13,16);4-6,9H2,1-3H3;1H
InChIKeyFNWIBZFZYPKLTB-UHFFFAOYSA-N
MW872.47 g/mol
LogP7.32
Rot. Bonds12

About methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride

methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride (PubChem CID 158694332) has the molecular formula C41H60ClF2N5O9S and a molecular weight of 872.47 g/mol. Its IUPAC name is methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride
PubChem CID158694332
Molecular FormulaC41H60ClF2N5O9S
Molecular Weight872.47 g/mol
Exact Mass871.38
IUPAC Namemethyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride
SMILESCCC(N)(CC)CC(=O)OC.CCC1(CC)CC(=O)N(Cc2cc(F)cc(C(=O)OC)c2)C(NC(=O)OC(C)(C)C)=N1.COC(=O)c1cc(F)cc(CNC(C)=S)c1.Cl
InChIInChI=1S/C22H30FN3O5.C11H12FNO2S.C8H17NO2.ClH/c1-7-22(8-2)12-17(27)26(19(25-22)24-20(29)31-21(3,4)5)13-14-9-15(18(28)30-6)11-16(23)10-14;1-7(16)13-6-8-3-9(11(14)15-2)5-10(12)4-8;1-4-8(9,5-2)6-7(10)11-3;/h9-11H,7-8,12-13H2,1-6H3,(H,24,25,29);3-5H,6H2,1-2H3,(H,13,16);4-6,9H2,1-3H3;1H
InChIKeyFNWIBZFZYPKLTB-UHFFFAOYSA-N
XLogP7.32
TPSA187.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.47
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride (CID 158694332) is methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride is CCC(N)(CC)CC(=O)OC.CCC1(CC)CC(=O)N(Cc2cc(F)cc(C(=O)OC)c2)C(NC(=O)OC(C)(C)C)=N1.COC(=O)c1cc(F)cc(CNC(C)=S)c1.Cl.
What is the InChIKey of methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride?
The InChIKey is FNWIBZFZYPKLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O5.C11H12FNO2S.C8H17NO2.ClH/c1-7-22(8-2)12-17(27)26(19(25-22)24-20(29)31-21(3,4)5)13-14-9-15(18(28)30-6)11-16(23)10-14;1-7(16)13-6-8-3-9(11(14)15-2)5-10(12)4-8;1-4-8(9,5-2)6-7(10)11-3;/h9-11H,7-8,12-13H2,1-6H3,(H,24,25,29);3-5H,6H2,1-2H3,(H,13,16);4-6,9H2,1-3H3;1H.
What are the key properties of methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride?
methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride has a molecular weight of 872.47 g/mol, XLogP of 7.32, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride is sourced from PubChem (CID 158694332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).