bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate

C38H52N2O7 — CID 139037180

About bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate

bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate (PubChem CID 139037180) has the molecular formula C38H52N2O7 and a molecular weight of 648.84 g/mol. Its IUPAC name is bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate.

Molecular Properties

• Compound Name: bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate
• PubChem CID: 139037180
• Molecular Formula: C38H52N2O7
• Molecular Weight: 648.84 g/mol
• Exact Mass: 648.38
• IUPAC Name: bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate
• SMILES: COc1ccc([C@H](O)C[C@H](CO)N[C@H](C)c2ccccc2)cc1.COc1ccc([C@H](O)C[C@H](CO)N[C@H](C)c2ccccc2)cc1.O
• InChI: InChI=1S/2C19H25NO3.H2O/c2*1-14(15-6-4-3-5-7-15)20-17(13-21)12-19(22)16-8-10-18(23-2)11-9-16;/h2*3-11,14,17,19-22H,12-13H2,1-2H3;1H2/t2*14-,17-,19-;/m11./s1
• InChIKey: HVZIYFLUANOJKO-LLSUYBCZSA-N
• XLogP: 4.84
• TPSA: 154.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.84
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate?

The IUPAC name of bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate (CID 139037180) is bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate.

What is the SMILES notation for bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate?

The canonical SMILES for bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate is COc1ccc([C@H](O)C[C@H](CO)N[C@H](C)c2ccccc2)cc1.COc1ccc([C@H](O)C[C@H](CO)N[C@H](C)c2ccccc2)cc1.O.

What is the InChIKey of bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate?

The InChIKey is HVZIYFLUANOJKO-LLSUYBCZSA-N. The full InChI is InChI=1S/2C19H25NO3.H2O/c2*1-14(15-6-4-3-5-7-15)20-17(13-21)12-19(22)16-8-10-18(23-2)11-9-16;/h2*3-11,14,17,19-22H,12-13H2,1-2H3;1H2/t2*14-,17-,19-;/m11./s1.

What are the key properties of bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate?

bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate has a molecular weight of 648.84 g/mol, XLogP of 4.84, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R,3R)-1-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]butane-1,4-diol);hydrate is sourced from PubChem (CID 139037180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).