(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol

C23H33NO3 — CID 11845354

IUPAC(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol
SMILESCC[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C23H33NO3/c1-4-17(2)22(24-18(3)20-13-9-6-10-14-20)23(21(26)15-25)27-16-19-11-7-5-8-12-19/h5-14,17-18,21-26H,4,15-16H2,1-3H3/t17-,18+,21-,22+,23+/m0/s1
InChIKeyMTTFPJBIWCFMIJ-UWZAIZGBSA-N
MW371.52 g/mol
LogP3.69
Rot. Bonds11

About (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol

(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol (PubChem CID 11845354) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol
PubChem CID11845354
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol
SMILESCC[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C23H33NO3/c1-4-17(2)22(24-18(3)20-13-9-6-10-14-20)23(21(26)15-25)27-16-19-11-7-5-8-12-19/h5-14,17-18,21-26H,4,15-16H2,1-3H3/t17-,18+,21-,22+,23+/m0/s1
InChIKeyMTTFPJBIWCFMIJ-UWZAIZGBSA-N
XLogP3.69
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-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-Benzyloxy-2-phenyl-piperidine
CID 44331794
2-Phenyl-3-(1-phenyl-ethoxy)-piperidine
CID 44331715
1-[(4-Chlorobenzyl)oxy]-3-[(1-phenylethyl)amino]-2-propanol hydrochloride
CID 2882809
(2R,3R,4S)-2-[[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11416597
(2R,3R,4S)-2-[[[(1R)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11485203
(1S)-2-phenylmethoxy-1-[(2R)-piperidin-2-yl]ethanol
CID 14201547
(1S)-2-phenylmethoxy-1-[(2S)-piperidin-2-yl]ethanol
CID 21595422
1-[Benzyl(ethyl)amino]-3-phenylmethoxypropan-2-ol
CID 44427649
N-benzyl-1-[(2R,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine
CID 122195256
N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine
CID 122195257
N-benzyl-1-[(2R,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine
CID 122195258
N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine
CID 122195259

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol?
The IUPAC name of (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol (CID 11845354) is (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol.
What is the SMILES notation for (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol?
The canonical SMILES for (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol is CC[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol?
The InChIKey is MTTFPJBIWCFMIJ-UWZAIZGBSA-N. The full InChI is InChI=1S/C23H33NO3/c1-4-17(2)22(24-18(3)20-13-9-6-10-14-20)23(21(26)15-25)27-16-19-11-7-5-8-12-19/h5-14,17-18,21-26H,4,15-16H2,1-3H3/t17-,18+,21-,22+,23+/m0/s1.
What are the key properties of (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol?
(2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol has a molecular weight of 371.52 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-5-methyl-4-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxyheptane-1,2-diol is sourced from PubChem (CID 11845354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).