methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate

C31H38N4O5 — CID 139497509

IUPACmethyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(-c3cnn(C)c3)cc2)CC1
InChIInChI=1S/C31H38N4O5/c1-34-21-26(20-32-34)25-9-4-22(5-10-25)8-13-30(37)35-16-14-24(15-17-35)19-29(36)33-28(31(38)40-3)18-23-6-11-27(39-2)12-7-23/h4-7,9-12,20-21,24,28H,8,13-19H2,1-3H3,(H,33,36)/t28-/m0/s1
InChIKeyZXSQBYDSVODCOM-NDEPHWFRSA-N
MW546.67 g/mol
LogP3.56
Rot. Bonds11

About methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate

methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate (PubChem CID 139497509) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
PubChem CID139497509
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC Namemethyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(-c3cnn(C)c3)cc2)CC1
InChIInChI=1S/C31H38N4O5/c1-34-21-26(20-32-34)25-9-4-22(5-10-25)8-13-30(37)35-16-14-24(15-17-35)19-29(36)33-28(31(38)40-3)18-23-6-11-27(39-2)12-7-23/h4-7,9-12,20-21,24,28H,8,13-19H2,1-3H3,(H,33,36)/t28-/m0/s1
InChIKeyZXSQBYDSVODCOM-NDEPHWFRSA-N
XLogP3.56
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 134355651
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl 2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 153344303
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 139497545
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 139497422
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 139490708
3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid
CID 139497593
3-(4-methoxyphenyl)-1-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazin-1-yl]propan-1-one
CID 172585231

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate (CID 139497509) is methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(-c3cnn(C)c3)cc2)CC1.
What is the InChIKey of methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate?
The InChIKey is ZXSQBYDSVODCOM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-34-21-26(20-32-34)25-9-4-22(5-10-25)8-13-30(37)35-16-14-24(15-17-35)19-29(36)33-28(31(38)40-3)18-23-6-11-27(39-2)12-7-23/h4-7,9-12,20-21,24,28H,8,13-19H2,1-3H3,(H,33,36)/t28-/m0/s1.
What are the key properties of methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate?
methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate has a molecular weight of 546.67 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-methoxyphenyl)-2-[[2-[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 139497509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).