(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol

C33H37NO5 — CID 67905868

IUPAC(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
SMILESO[C@H](COc1ccccc1)CN(CCc1ccc(OCc2ccccc2)cc1)C[C@H](O)COc1ccccc1
InChIInChI=1S/C33H37NO5/c35-29(25-38-31-12-6-2-7-13-31)22-34(23-30(36)26-39-32-14-8-3-9-15-32)21-20-27-16-18-33(19-17-27)37-24-28-10-4-1-5-11-28/h1-19,29-30,35-36H,20-26H2/t29-,30-/m0/s1
InChIKeyNMBSASUSZLKUGY-KYJUHHDHSA-N
MW527.66 g/mol
LogP4.99
Rot. Bonds16

About (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol

(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol (PubChem CID 67905868) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
PubChem CID67905868
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
SMILESO[C@H](COc1ccccc1)CN(CCc1ccc(OCc2ccccc2)cc1)C[C@H](O)COc1ccccc1
InChIInChI=1S/C33H37NO5/c35-29(25-38-31-12-6-2-7-13-31)22-34(23-30(36)26-39-32-14-8-3-9-15-32)21-20-27-16-18-33(19-17-27)37-24-28-10-4-1-5-11-28/h1-19,29-30,35-36H,20-26H2/t29-,30-/m0/s1
InChIKeyNMBSASUSZLKUGY-KYJUHHDHSA-N
XLogP4.99
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-1-(diethylamino)-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 7157614
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2R)-1-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]pentan-2-ol
CID 97182483
2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide
CID 23127016
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
4-[3-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-1-(4-hydroxyphenyl)propyl]phenol
CID 70144842
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881
(2R)-1-[2-methoxyethyl(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 95285904

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol (CID 67905868) is (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol is O[C@H](COc1ccccc1)CN(CCc1ccc(OCc2ccccc2)cc1)C[C@H](O)COc1ccccc1.
What is the InChIKey of (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is NMBSASUSZLKUGY-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H37NO5/c35-29(25-38-31-12-6-2-7-13-31)22-34(23-30(36)26-39-32-14-8-3-9-15-32)21-20-27-16-18-33(19-17-27)37-24-28-10-4-1-5-11-28/h1-19,29-30,35-36H,20-26H2/t29-,30-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol?
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 527.66 g/mol, XLogP of 4.99, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 67905868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).