benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

C32H36N2O6 — CID 134355688

IUPACbenzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H36N2O6/c1-38-31(36)29(20-24-12-14-28(15-13-24)39-22-26-8-4-2-5-9-26)33-30(35)21-25-16-18-34(19-17-25)32(37)40-23-27-10-6-3-7-11-27/h2-15,25,29H,16-23H2,1H3,(H,33,35)/t29-/m0/s1
InChIKeySMBGALKQSZXIJK-LJAQVGFWSA-N
MW544.65 g/mol
LogP4.90
Rot. Bonds11

About benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 134355688) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID134355688
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Namebenzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H36N2O6/c1-38-31(36)29(20-24-12-14-28(15-13-24)39-22-26-8-4-2-5-9-26)33-30(35)21-25-16-18-34(19-17-25)32(37)40-23-27-10-6-3-7-11-27/h2-15,25,29H,16-23H2,1H3,(H,33,35)/t29-/m0/s1
InChIKeySMBGALKQSZXIJK-LJAQVGFWSA-N
XLogP4.90
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355817
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 134349126
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 147470035
tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355767
N-[(2S)-4-cyclopentyl-3-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 152963684
methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355822
(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-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134355788

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (CID 134355688) is benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is SMBGALKQSZXIJK-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-38-31(36)29(20-24-12-14-28(15-13-24)39-22-26-8-4-2-5-9-26)33-30(35)21-25-16-18-34(19-17-25)32(37)40-23-27-10-6-3-7-11-27/h2-15,25,29H,16-23H2,1H3,(H,33,35)/t29-/m0/s1.
What are the key properties of benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134355688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).