(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol

C45H54N2O6 — CID 70461622

IUPAC(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
SMILESC[C@H](Cc1ccc(C[C@@H](C)N(C[C@H](O)COc2ccccc2)C[C@H](O)COc2ccccc2)cc1)NC[C@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C45H54N2O6/c1-34(46-28-45(50)39-22-24-44(25-23-39)51-31-38-12-6-3-7-13-38)26-36-18-20-37(21-19-36)27-35(2)47(29-40(48)32-52-42-14-8-4-9-15-42)30-41(49)33-53-43-16-10-5-11-17-43/h3-25,34-35,40-41,45-46,48-50H,26-33H2,1-2H3/t34-,35-,40+,41+,45+/m1/s1
InChIKeyMVJNURAKCJWXOH-XINNYKTHSA-N
MW718.94 g/mol
LogP6.63
Rot. Bonds22

About (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol

(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol (PubChem CID 70461622) has the molecular formula C45H54N2O6 and a molecular weight of 718.94 g/mol. Its IUPAC name is (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
PubChem CID70461622
Molecular FormulaC45H54N2O6
Molecular Weight718.94 g/mol
Exact Mass718.40
IUPAC Name(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
SMILESC[C@H](Cc1ccc(C[C@@H](C)N(C[C@H](O)COc2ccccc2)C[C@H](O)COc2ccccc2)cc1)NC[C@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C45H54N2O6/c1-34(46-28-45(50)39-22-24-44(25-23-39)51-31-38-12-6-3-7-13-38)26-36-18-20-37(21-19-36)27-35(2)47(29-40(48)32-52-42-14-8-4-9-15-42)30-41(49)33-53-43-16-10-5-11-17-43/h3-25,34-35,40-41,45-46,48-50H,26-33H2,1-2H3/t34-,35-,40+,41+,45+/m1/s1
InChIKeyMVJNURAKCJWXOH-XINNYKTHSA-N
XLogP6.63
TPSA103.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol (CID 70461622) is (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol is C[C@H](Cc1ccc(C[C@@H](C)N(C[C@H](O)COc2ccccc2)C[C@H](O)COc2ccccc2)cc1)NC[C@H](O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol?
The InChIKey is MVJNURAKCJWXOH-XINNYKTHSA-N. The full InChI is InChI=1S/C45H54N2O6/c1-34(46-28-45(50)39-22-24-44(25-23-39)51-31-38-12-6-3-7-13-38)26-36-18-20-37(21-19-36)27-35(2)47(29-40(48)32-52-42-14-8-4-9-15-42)30-41(49)33-53-43-16-10-5-11-17-43/h3-25,34-35,40-41,45-46,48-50H,26-33H2,1-2H3/t34-,35-,40+,41+,45+/m1/s1.
What are the key properties of (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol?
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol has a molecular weight of 718.94 g/mol, XLogP of 6.63, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(2R)-1-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 70461622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).