2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid

C32H43N3O5 — CID 175451787

IUPAC2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)c3ccc(O[C@H]4CCN(N)C4)c(C4CCCCC4)c3)C2)c1)C(=O)O
InChIInChI=1S/C32H43N3O5/c1-32(2,31(37)38)40-26-12-6-10-23(18-26)25-11-7-16-34(20-25)30(36)24-13-14-29(39-27-15-17-35(33)21-27)28(19-24)22-8-4-3-5-9-22/h6,10,12-14,18-19,22,25,27H,3-5,7-9,11,15-17,20-21,33H2,1-2H3,(H,37,38)/t25?,27-/m0/s1
InChIKeyGDIXSCJPLGMCPR-GPNIZQGCSA-N
MW549.71 g/mol
LogP5.32
Rot. Bonds8

About 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid

2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 175451787) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID175451787
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Name2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)c3ccc(O[C@H]4CCN(N)C4)c(C4CCCCC4)c3)C2)c1)C(=O)O
InChIInChI=1S/C32H43N3O5/c1-32(2,31(37)38)40-26-12-6-10-23(18-26)25-11-7-16-34(20-25)30(36)24-13-14-29(39-27-15-17-35(33)21-27)28(19-24)22-8-4-3-5-9-22/h6,10,12-14,18-19,22,25,27H,3-5,7-9,11,15-17,20-21,33H2,1-2H3,(H,37,38)/t25?,27-/m0/s1
InChIKeyGDIXSCJPLGMCPR-GPNIZQGCSA-N
XLogP5.32
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 175451787) is 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(C2CCCN(C(=O)c3ccc(O[C@H]4CCN(N)C4)c(C4CCCCC4)c3)C2)c1)C(=O)O.
What is the InChIKey of 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is GDIXSCJPLGMCPR-GPNIZQGCSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-32(2,31(37)38)40-26-12-6-10-23(18-26)25-11-7-16-34(20-25)30(36)24-13-14-29(39-27-15-17-35(33)21-27)28(19-24)22-8-4-3-5-9-22/h6,10,12-14,18-19,22,25,27H,3-5,7-9,11,15-17,20-21,33H2,1-2H3,(H,37,38)/t25?,27-/m0/s1.
What are the key properties of 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[4-[(3S)-1-aminopyrrolidin-3-yl]oxy-3-cyclohexylbenzoyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 175451787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).