methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C31H41FN4O6 — CID 162645203

IUPACmethyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(C)CC1
InChIInChI=1S/C31H41FN4O6/c1-30(2,3)42-29(40)34-25(19-26(37)41-5)27(38)36(21-23-11-13-24(32)14-12-23)31(15-17-35(4)18-16-31)28(39)33-20-22-9-7-6-8-10-22/h6-14,25H,15-21H2,1-5H3,(H,33,39)(H,34,40)/t25-/m0/s1
InChIKeyRMCHNPKUSICXSY-VWLOTQADSA-N
MW584.69 g/mol
LogP3.39
Rot. Bonds10

About methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 162645203) has the molecular formula C31H41FN4O6 and a molecular weight of 584.69 g/mol. Its IUPAC name is methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID162645203
Molecular FormulaC31H41FN4O6
Molecular Weight584.69 g/mol
Exact Mass584.30
IUPAC Namemethyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(C)CC1
InChIInChI=1S/C31H41FN4O6/c1-30(2,3)42-29(40)34-25(19-26(37)41-5)27(38)36(21-23-11-13-24(32)14-12-23)31(15-17-35(4)18-16-31)28(39)33-20-22-9-7-6-8-10-22/h6-14,25H,15-21H2,1-5H3,(H,33,39)(H,34,40)/t25-/m0/s1
InChIKeyRMCHNPKUSICXSY-VWLOTQADSA-N
XLogP3.39
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 162645203) is methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(C)CC1.
What is the InChIKey of methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is RMCHNPKUSICXSY-VWLOTQADSA-N. The full InChI is InChI=1S/C31H41FN4O6/c1-30(2,3)42-29(40)34-25(19-26(37)41-5)27(38)36(21-23-11-13-24(32)14-12-23)31(15-17-35(4)18-16-31)28(39)33-20-22-9-7-6-8-10-22/h6-14,25H,15-21H2,1-5H3,(H,33,39)(H,34,40)/t25-/m0/s1.
What are the key properties of methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 584.69 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[[4-(benzylcarbamoyl)-1-methylpiperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 162645203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).