(2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride

C31H45ClFNO4 — CID 70370363

About (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride

(2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride (PubChem CID 70370363) has the molecular formula C31H45ClFNO4 and a molecular weight of 550.16 g/mol. Its IUPAC name is (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride
• PubChem CID: 70370363
• Molecular Formula: C31H45ClFNO4
• Molecular Weight: 550.16 g/mol
• Exact Mass: 549.30
• IUPAC Name: (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride
• SMILES: CCC[C@@H](C(=O)O)C1(CCNCCCc2ccc(OC)c(OC)c2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl
• InChI: InChI=1S/C31H44FNO4.ClH/c1-6-8-26(30(34)35)31(15-14-23-20-24(32)11-12-25(23)29(31)21(2)3)16-18-33-17-7-9-22-10-13-27(36-4)28(19-22)37-5;/h10-13,19-21,26,29,33H,6-9,14-18H2,1-5H3,(H,34,35);1H/t26-,29-,31?;/m0./s1
• InChIKey: SGODVLKYSTYVCZ-CLFFWECBSA-N
• XLogP: 7.05
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.16
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride?

The IUPAC name of (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride (CID 70370363) is (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride.

What is the SMILES notation for (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride?

The canonical SMILES for (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride is CCC[C@@H](C(=O)O)C1(CCNCCCc2ccc(OC)c(OC)c2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.

What is the InChIKey of (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride?

The InChIKey is SGODVLKYSTYVCZ-CLFFWECBSA-N. The full InChI is InChI=1S/C31H44FNO4.ClH/c1-6-8-26(30(34)35)31(15-14-23-20-24(32)11-12-25(23)29(31)21(2)3)16-18-33-17-7-9-22-10-13-27(36-4)28(19-22)37-5;/h10-13,19-21,26,29,33H,6-9,14-18H2,1-5H3,(H,34,35);1H/t26-,29-,31?;/m0./s1.

What are the key properties of (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride?

(2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride has a molecular weight of 550.16 g/mol, XLogP of 7.05, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride is sourced from PubChem (CID 70370363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).