1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one

C39H45NO6 — CID 76956070

IUPAC1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
SMILESCCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIInChI=1S/C39H45NO6/c1-2-25-40(26-32(41)28-45-38-19-11-9-17-34(38)36(43)23-21-30-13-5-3-6-14-30)27-33(42)29-46-39-20-12-10-18-35(39)37(44)24-22-31-15-7-4-8-16-31/h3-20,32-33,41-42H,2,21-29H2,1H3/t32-,33-/m0/s1
InChIKeyLSQHIGTXXXXQHQ-LQJZCPKCSA-N
MW623.79 g/mol
LogP6.21
Rot. Bonds20

About 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one

1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 76956070) has the molecular formula C39H45NO6 and a molecular weight of 623.79 g/mol. Its IUPAC name is 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
PubChem CID76956070
Molecular FormulaC39H45NO6
Molecular Weight623.79 g/mol
Exact Mass623.32
IUPAC Name1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
SMILESCCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIInChI=1S/C39H45NO6/c1-2-25-40(26-32(41)28-45-38-19-11-9-17-34(38)36(43)23-21-30-13-5-3-6-14-30)27-33(42)29-46-39-20-12-10-18-35(39)37(44)24-22-31-15-7-4-8-16-31/h3-20,32-33,41-42H,2,21-29H2,1H3/t32-,33-/m0/s1
InChIKeyLSQHIGTXXXXQHQ-LQJZCPKCSA-N
XLogP6.21
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.79
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one (CID 76956070) is 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one is CCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is LSQHIGTXXXXQHQ-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H45NO6/c1-2-25-40(26-32(41)28-45-38-19-11-9-17-34(38)36(43)23-21-30-13-5-3-6-14-30)27-33(42)29-46-39-20-12-10-18-35(39)37(44)24-22-31-15-7-4-8-16-31/h3-20,32-33,41-42H,2,21-29H2,1H3/t32-,33-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one?
1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 623.79 g/mol, XLogP of 6.21, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 76956070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).