2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

C35H42N2O9 — CID 15545973

IUPAC2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H42N2O9/c1-5-27(25-19-30(42-2)33(44-4)31(20-25)43-3)34(40)37-17-7-6-13-28(37)35(41)46-29(15-14-23-10-9-16-36-21-23)24-11-8-12-26(18-24)45-22-32(38)39/h8-12,16,18-21,27-29H,5-7,13-15,17,22H2,1-4H3,(H,38,39)/t27-,28-,29+/m0/s1
InChIKeyCPWNXRJSIHKXDW-YTCPBCGMSA-N
MW634.73 g/mol
LogP5.36
Rot. Bonds15

About 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 15545973) has the molecular formula C35H42N2O9 and a molecular weight of 634.73 g/mol. Its IUPAC name is 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
PubChem CID15545973
Molecular FormulaC35H42N2O9
Molecular Weight634.73 g/mol
Exact Mass634.29
IUPAC Name2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H42N2O9/c1-5-27(25-19-30(42-2)33(44-4)31(20-25)43-3)34(40)37-17-7-6-13-28(37)35(41)46-29(15-14-23-10-9-16-36-21-23)24-11-8-12-26(18-24)45-22-32(38)39/h8-12,16,18-21,27-29H,5-7,13-15,17,22H2,1-4H3,(H,38,39)/t27-,28-,29+/m0/s1
InChIKeyCPWNXRJSIHKXDW-YTCPBCGMSA-N
XLogP5.36
TPSA133.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 15545973) is 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
The InChIKey is CPWNXRJSIHKXDW-YTCPBCGMSA-N. The full InChI is InChI=1S/C35H42N2O9/c1-5-27(25-19-30(42-2)33(44-4)31(20-25)43-3)34(40)37-17-7-6-13-28(37)35(41)46-29(15-14-23-10-9-16-36-21-23)24-11-8-12-26(18-24)45-22-32(38)39/h8-12,16,18-21,27-29H,5-7,13-15,17,22H2,1-4H3,(H,38,39)/t27-,28-,29+/m0/s1.
What are the key properties of 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 634.73 g/mol, XLogP of 5.36, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 15545973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).