(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol

C30H39NO3 — CID 57000314

IUPAC(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc([C@H](O)CO)ccc1OCc1ccccc1)C(C)C
InChIInChI=1S/C30H39NO3/c1-22(2)31(23(3)4)18-17-27(25-13-9-6-10-14-25)28-19-26(29(33)20-32)15-16-30(28)34-21-24-11-7-5-8-12-24/h5-16,19,22-23,27,29,32-33H,17-18,20-21H2,1-4H3/t27-,29-/m1/s1
InChIKeyYYMRHEMYWQGOMI-XRKRLSELSA-N
MW461.65 g/mol
LogP5.93
Rot. Bonds12

About (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol

(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol (PubChem CID 57000314) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol
PubChem CID57000314
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc([C@H](O)CO)ccc1OCc1ccccc1)C(C)C
InChIInChI=1S/C30H39NO3/c1-22(2)31(23(3)4)18-17-27(25-13-9-6-10-14-25)28-19-26(29(33)20-32)15-16-30(28)34-21-24-11-7-5-8-12-24/h5-16,19,22-23,27,29,32-33H,17-18,20-21H2,1-4H3/t27-,29-/m1/s1
InChIKeyYYMRHEMYWQGOMI-XRKRLSELSA-N
XLogP5.93
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 15434420
2-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol
CID 18357281
(3R)-3-(5-ethyl-2-phenylmethoxyphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 142644338
1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone
CID 159180962
but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 66574889
sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide
CID 161118759
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol
CID 130303258
(E)-6-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]hex-5-enoic acid
CID 69344036
3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropan-1-ol
CID 11290507
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid
CID 67159736

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol (CID 57000314) is (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol is CC(C)N(CC[C@H](c1ccccc1)c1cc([C@H](O)CO)ccc1OCc1ccccc1)C(C)C.
What is the InChIKey of (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol?
The InChIKey is YYMRHEMYWQGOMI-XRKRLSELSA-N. The full InChI is InChI=1S/C30H39NO3/c1-22(2)31(23(3)4)18-17-27(25-13-9-6-10-14-25)28-19-26(29(33)20-32)15-16-30(28)34-21-24-11-7-5-8-12-24/h5-16,19,22-23,27,29,32-33H,17-18,20-21H2,1-4H3/t27-,29-/m1/s1.
What are the key properties of (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol?
(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol has a molecular weight of 461.65 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol is sourced from PubChem (CID 57000314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).