[(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride

C32H56Cl2F2N2O4 — CID 86657122

IUPAC[(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride
SMILESCOCC(C)(COC)CN(CCF)CCCN(C)CC[C@@]1(OC(=O)C(C)C)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChIInChI=1S/C32H54F2N2O4.2ClH/c1-24(2)29-28-11-10-27(34)20-26(28)12-13-32(29,40-30(37)25(3)4)14-18-35(6)16-9-17-36(19-15-33)21-31(5,22-38-7)23-39-8;;/h10-11,20,24-25,29H,9,12-19,21-23H2,1-8H3;2*1H/t29-,32-;;/m0../s1
InChIKeyAUNXISWKYCRSSY-OMSCCYNSSA-N
MW641.71 g/mol
LogP6.58
Rot. Bonds18

About [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride

[(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride (PubChem CID 86657122) has the molecular formula C32H56Cl2F2N2O4 and a molecular weight of 641.71 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride.

Molecular Properties

Compound Name[(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride
PubChem CID86657122
Molecular FormulaC32H56Cl2F2N2O4
Molecular Weight641.71 g/mol
Exact Mass640.36
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride
SMILESCOCC(C)(COC)CN(CCF)CCCN(C)CC[C@@]1(OC(=O)C(C)C)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChIInChI=1S/C32H54F2N2O4.2ClH/c1-24(2)29-28-11-10-27(34)20-26(28)12-13-32(29,40-30(37)25(3)4)14-18-35(6)16-9-17-36(19-15-33)21-31(5,22-38-7)23-39-8;;/h10-11,20,24-25,29H,9,12-19,21-23H2,1-8H3;2*1H/t29-,32-;;/m0../s1
InChIKeyAUNXISWKYCRSSY-OMSCCYNSSA-N
XLogP6.58
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride?
The IUPAC name of [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride (CID 86657122) is [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride.
What is the SMILES notation for [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride?
The canonical SMILES for [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride is COCC(C)(COC)CN(CCF)CCCN(C)CC[C@@]1(OC(=O)C(C)C)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride?
The InChIKey is AUNXISWKYCRSSY-OMSCCYNSSA-N. The full InChI is InChI=1S/C32H54F2N2O4.2ClH/c1-24(2)29-28-11-10-27(34)20-26(28)12-13-32(29,40-30(37)25(3)4)14-18-35(6)16-9-17-36(19-15-33)21-31(5,22-38-7)23-39-8;;/h10-11,20,24-25,29H,9,12-19,21-23H2,1-8H3;2*1H/t29-,32-;;/m0../s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride?
[(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride has a molecular weight of 641.71 g/mol, XLogP of 6.58, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[3-[2-fluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate;dihydrochloride is sourced from PubChem (CID 86657122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).