2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

C35H45NO10 — CID 56962330

IUPAC2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
SMILESCC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C35H45NO10/c1-4-25-11-5-7-18-35(25,42)32(39)33(40)36-19-8-6-13-27(36)34(41)46-28(24-10-9-12-26(21-24)45-22-31(37)38)16-14-23-15-17-29(43-2)30(20-23)44-3/h9-10,12,15,17,20-21,25,27-28,42H,4-8,11,13-14,16,18-19,22H2,1-3H3,(H,37,38)/t25-,27-,28+,35+/m0/s1
InChIKeyJLRDMSUQFUWACS-RORDBKJESA-N
MW639.74 g/mol
LogP4.67
Rot. Bonds14

About 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 56962330) has the molecular formula C35H45NO10 and a molecular weight of 639.74 g/mol. Its IUPAC name is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
PubChem CID56962330
Molecular FormulaC35H45NO10
Molecular Weight639.74 g/mol
Exact Mass639.30
IUPAC Name2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
SMILESCC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C35H45NO10/c1-4-25-11-5-7-18-35(25,42)32(39)33(40)36-19-8-6-13-27(36)34(41)46-28(24-10-9-12-26(21-24)45-22-31(37)38)16-14-23-15-17-29(43-2)30(20-23)44-3/h9-10,12,15,17,20-21,25,27-28,42H,4-8,11,13-14,16,18-19,22H2,1-3H3,(H,37,38)/t25-,27-,28+,35+/m0/s1
InChIKeyJLRDMSUQFUWACS-RORDBKJESA-N
XLogP4.67
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.74
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 56962330) is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
The InChIKey is JLRDMSUQFUWACS-RORDBKJESA-N. The full InChI is InChI=1S/C35H45NO10/c1-4-25-11-5-7-18-35(25,42)32(39)33(40)36-19-8-6-13-27(36)34(41)46-28(24-10-9-12-26(21-24)45-22-31(37)38)16-14-23-15-17-29(43-2)30(20-23)44-3/h9-10,12,15,17,20-21,25,27-28,42H,4-8,11,13-14,16,18-19,22H2,1-3H3,(H,37,38)/t25-,27-,28+,35+/m0/s1.
What are the key properties of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?
2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 639.74 g/mol, XLogP of 4.67, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-hydroxycyclohexyl]-2-oxoacetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 56962330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).