(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C31H43N3O4 — CID 146431694

IUPAC(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIInChI=1S/C31H43N3O4/c1-31(2)16-14-27(38-21-31)25-10-3-4-11-26(25)28(30(35)36)34-18-15-24(20-34)37-19-6-5-9-23-13-12-22-8-7-17-32-29(22)33-23/h3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36)/t24-,27+,28+/m1/s1
InChIKeyRQBSHIMZDAGLNN-KGPYPHOUSA-N
MW521.70 g/mol
LogP5.56
Rot. Bonds10

About (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431694) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146431694
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIInChI=1S/C31H43N3O4/c1-31(2)16-14-27(38-21-31)25-10-3-4-11-26(25)28(30(35)36)34-18-15-24(20-34)37-19-6-5-9-23-13-12-22-8-7-17-32-29(22)33-23/h3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36)/t24-,27+,28+/m1/s1
InChIKeyRQBSHIMZDAGLNN-KGPYPHOUSA-N
XLogP5.56
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146431694) is (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1.
What is the InChIKey of (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is RQBSHIMZDAGLNN-KGPYPHOUSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-31(2)16-14-27(38-21-31)25-10-3-4-11-26(25)28(30(35)36)34-18-15-24(20-34)37-19-6-5-9-23-13-12-22-8-7-17-32-29(22)33-23/h3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36)/t24-,27+,28+/m1/s1.
What are the key properties of (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 521.70 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2S)-5,5-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146431694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).