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

C37H45FN4O6 — CID 90681533

IUPACmethyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-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(Cc2ccccc2)CC1
InChIInChI=1S/C37H45FN4O6/c1-36(2,3)48-35(46)40-31(23-32(43)47-4)33(44)42(26-29-15-17-30(38)18-16-29)37(34(45)39-24-27-11-7-5-8-12-27)19-21-41(22-20-37)25-28-13-9-6-10-14-28/h5-18,31H,19-26H2,1-4H3,(H,39,45)(H,40,46)/t31-/m0/s1
InChIKeyVJVZWYZYRMKOCG-HKBQPEDESA-N
MW660.79 g/mol
LogP4.96
Rot. Bonds12

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

methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 90681533) has the molecular formula C37H45FN4O6 and a molecular weight of 660.79 g/mol. Its IUPAC name is methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID90681533
Molecular FormulaC37H45FN4O6
Molecular Weight660.79 g/mol
Exact Mass660.33
IUPAC Namemethyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-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(Cc2ccccc2)CC1
InChIInChI=1S/C37H45FN4O6/c1-36(2,3)48-35(46)40-31(23-32(43)47-4)33(44)42(26-29-15-17-30(38)18-16-29)37(34(45)39-24-27-11-7-5-8-12-27)19-21-41(22-20-37)25-28-13-9-6-10-14-28/h5-18,31H,19-26H2,1-4H3,(H,39,45)(H,40,46)/t31-/m0/s1
InChIKeyVJVZWYZYRMKOCG-HKBQPEDESA-N
XLogP4.96
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.79
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 90681533) is methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-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(Cc2ccccc2)CC1.
What is the InChIKey of methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is VJVZWYZYRMKOCG-HKBQPEDESA-N. The full InChI is InChI=1S/C37H45FN4O6/c1-36(2,3)48-35(46)40-31(23-32(43)47-4)33(44)42(26-29-15-17-30(38)18-16-29)37(34(45)39-24-27-11-7-5-8-12-27)19-21-41(22-20-37)25-28-13-9-6-10-14-28/h5-18,31H,19-26H2,1-4H3,(H,39,45)(H,40,46)/t31-/m0/s1.
What are the key properties of methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 660.79 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 90681533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).