methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C33H37FN2O5 — CID 134355698

IUPACmethyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C33H37FN2O5/c1-40-33(39)30(21-25-9-14-29(15-10-25)41-23-27-5-3-2-4-6-27)35-31(37)22-26-17-19-36(20-18-26)32(38)16-11-24-7-12-28(34)13-8-24/h2-10,12-15,26,30H,11,16-23H2,1H3,(H,35,37)/t30-/m0/s1
InChIKeyZKDLVBSRHDPJRV-PMERELPUSA-N
MW560.67 g/mol
LogP4.87
Rot. Bonds12

About methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 134355698) has the molecular formula C33H37FN2O5 and a molecular weight of 560.67 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID134355698
Molecular FormulaC33H37FN2O5
Molecular Weight560.67 g/mol
Exact Mass560.27
IUPAC Namemethyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C33H37FN2O5/c1-40-33(39)30(21-25-9-14-29(15-10-25)41-23-27-5-3-2-4-6-27)35-31(37)22-26-17-19-36(20-18-26)32(38)16-11-24-7-12-28(34)13-8-24/h2-10,12-15,26,30H,11,16-23H2,1H3,(H,35,37)/t30-/m0/s1
InChIKeyZKDLVBSRHDPJRV-PMERELPUSA-N
XLogP4.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 134355698) is methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(F)cc2)CC1.
What is the InChIKey of methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is ZKDLVBSRHDPJRV-PMERELPUSA-N. The full InChI is InChI=1S/C33H37FN2O5/c1-40-33(39)30(21-25-9-14-29(15-10-25)41-23-27-5-3-2-4-6-27)35-31(37)22-26-17-19-36(20-18-26)32(38)16-11-24-7-12-28(34)13-8-24/h2-10,12-15,26,30H,11,16-23H2,1H3,(H,35,37)/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 560.67 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 134355698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).