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

C32H37FN4O4 — CID 162652935

IUPACmethyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](N)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H37FN4O4/c1-41-29(38)20-28(34)30(39)37(23-26-12-14-27(33)15-13-26)32(31(40)35-21-24-8-4-2-5-9-24)16-18-36(19-17-32)22-25-10-6-3-7-11-25/h2-15,28H,16-23,34H2,1H3,(H,35,40)/t28-/m0/s1
InChIKeyAARQLNGFQBYUHV-NDEPHWFRSA-N
MW560.67 g/mol
LogP3.40
Rot. Bonds11

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

methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate (PubChem CID 162652935) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate
PubChem CID162652935
Molecular FormulaC32H37FN4O4
Molecular Weight560.67 g/mol
Exact Mass560.28
IUPAC Namemethyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](N)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H37FN4O4/c1-41-29(38)20-28(34)30(39)37(23-26-12-14-27(33)15-13-26)32(31(40)35-21-24-8-4-2-5-9-24)16-18-36(19-17-32)22-25-10-6-3-7-11-25/h2-15,28H,16-23,34H2,1H3,(H,35,40)/t28-/m0/s1
InChIKeyAARQLNGFQBYUHV-NDEPHWFRSA-N
XLogP3.40
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-{[(2s,5s)-1-Benzyl-5-(2-{[(2s,3s)-1-(Tert-Butylamino)-3-Methyl-1-Oxopentan-2-Yl]amino}-2-Oxoethyl)-3,6-Dioxopiperazin-2-Yl]methyl}-L-Alpha-Asparagine
CID 101913264
A59U94Jde5
CID 157010706
2-[1-(4-fluorobenzyl)-3-oxopiperazin-2-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide
CID 16190619
N-cyclohexyl-2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide
CID 24818914
N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[2-phenylethyl(propanoyl)amino]piperidine-4-carboxamide
CID 162643506
N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide
CID 162663559
Propyl [1-(4-fluorobenzyl)-3-oxopiperazin-2-yl]acetate
CID 4777785
4-(4-fluorobenzyl)-3-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-2-piperazinone
CID 16190421
Ethyl 4-({[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}amino)-1-piperidinecarboxylate
CID 24819624
methyl (3S)-4-[benzyl-[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 90681524
methyl (3S)-4-[benzyl-[1-benzyl-3-(benzylcarbamoyl)pyrrolidin-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 90681528
methyl (3S)-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 90681533

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate?
The IUPAC name of methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate (CID 162652935) is methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate is COC(=O)C[C@H](N)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate?
The InChIKey is AARQLNGFQBYUHV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-41-29(38)20-28(34)30(39)37(23-26-12-14-27(33)15-13-26)32(31(40)35-21-24-8-4-2-5-9-24)16-18-36(19-17-32)22-25-10-6-3-7-11-25/h2-15,28H,16-23,34H2,1H3,(H,35,40)/t28-/m0/s1.
What are the key properties of methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate?
methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate has a molecular weight of 560.67 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-4-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 162652935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).