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

C33H44N4O6 — CID 90681616

IUPACmethyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H44N4O6/c1-32(2,3)43-31(41)35-27(21-28(38)42-4)29(39)37(26-15-16-26)33(30(40)34-22-24-11-7-5-8-12-24)17-19-36(20-18-33)23-25-13-9-6-10-14-25/h5-14,26-27H,15-23H2,1-4H3,(H,34,40)(H,35,41)/t27-/m0/s1
InChIKeyUUPQPPUJJLICAM-MHZLTWQESA-N
MW592.74 g/mol
LogP3.79
Rot. Bonds11

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

methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 90681616) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID90681616
Molecular FormulaC33H44N4O6
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC Namemethyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H44N4O6/c1-32(2,3)43-31(41)35-27(21-28(38)42-4)29(39)37(26-15-16-26)33(30(40)34-22-24-11-7-5-8-12-24)17-19-36(20-18-33)23-25-13-9-6-10-14-25/h5-14,26-27H,15-23H2,1-4H3,(H,34,40)(H,35,41)/t27-/m0/s1
InChIKeyUUPQPPUJJLICAM-MHZLTWQESA-N
XLogP3.79
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 90681616) is methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is UUPQPPUJJLICAM-MHZLTWQESA-N. The full InChI is InChI=1S/C33H44N4O6/c1-32(2,3)43-31(41)35-27(21-28(38)42-4)29(39)37(26-15-16-26)33(30(40)34-22-24-11-7-5-8-12-24)17-19-36(20-18-33)23-25-13-9-6-10-14-25/h5-14,26-27H,15-23H2,1-4H3,(H,34,40)(H,35,41)/t27-/m0/s1.
What are the key properties of methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 592.74 g/mol, XLogP of 3.79, 11 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]-cyclopropylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 90681616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).