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

C37H46N4O6 — CID 90681524

IUPACmethyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H46N4O6/c1-36(2,3)47-35(45)39-31(24-32(42)46-4)33(43)41(27-30-18-12-7-13-19-30)37(34(44)38-25-28-14-8-5-9-15-28)20-22-40(23-21-37)26-29-16-10-6-11-17-29/h5-19,31H,20-27H2,1-4H3,(H,38,44)(H,39,45)/t31-/m0/s1
InChIKeyLZXMRGKFXNSDEK-HKBQPEDESA-N
MW642.80 g/mol
LogP4.82
Rot. Bonds12

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

methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 90681524) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID90681524
Molecular FormulaC37H46N4O6
Molecular Weight642.80 g/mol
Exact Mass642.34
IUPAC Namemethyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H46N4O6/c1-36(2,3)47-35(45)39-31(24-32(42)46-4)33(43)41(27-30-18-12-7-13-19-30)37(34(44)38-25-28-14-8-5-9-15-28)20-22-40(23-21-37)26-29-16-10-6-11-17-29/h5-19,31H,20-27H2,1-4H3,(H,38,44)(H,39,45)/t31-/m0/s1
InChIKeyLZXMRGKFXNSDEK-HKBQPEDESA-N
XLogP4.82
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.80
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 90681524) is methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is LZXMRGKFXNSDEK-HKBQPEDESA-N. The full InChI is InChI=1S/C37H46N4O6/c1-36(2,3)47-35(45)39-31(24-32(42)46-4)33(43)41(27-30-18-12-7-13-19-30)37(34(44)38-25-28-14-8-5-9-15-28)20-22-40(23-21-37)26-29-16-10-6-11-17-29/h5-19,31H,20-27H2,1-4H3,(H,38,44)(H,39,45)/t31-/m0/s1.
What are the key properties of methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 642.80 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 90681524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).