(2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol

C34H39NO4 — CID 72707772

IUPAC(2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol
SMILESC[C@@H](N[C@H](CO)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C34H39NO4/c1-27(31-20-12-5-13-21-31)35-32(22-36)34(39-25-30-18-10-4-11-19-30)33(38-24-29-16-8-3-9-17-29)26-37-23-28-14-6-2-7-15-28/h2-21,27,32-36H,22-26H2,1H3/t27-,32-,33+,34+/m1/s1
InChIKeyLMKFQTNRGKQOMA-YIJGCRFNSA-N
MW525.69 g/mol
LogP6.09
Rot. Bonds16

About (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol

(2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol (PubChem CID 72707772) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol.

Molecular Properties

Compound Name(2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol
PubChem CID72707772
Molecular FormulaC34H39NO4
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name(2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol
SMILESC[C@@H](N[C@H](CO)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C34H39NO4/c1-27(31-20-12-5-13-21-31)35-32(22-36)34(39-25-30-18-10-4-11-19-30)33(38-24-29-16-8-3-9-17-29)26-37-23-28-14-6-2-7-15-28/h2-21,27,32-36H,22-26H2,1H3/t27-,32-,33+,34+/m1/s1
InChIKeyLMKFQTNRGKQOMA-YIJGCRFNSA-N
XLogP6.09
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol?
The IUPAC name of (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol (CID 72707772) is (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol.
What is the SMILES notation for (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol?
The canonical SMILES for (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol is C[C@@H](N[C@H](CO)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol?
The InChIKey is LMKFQTNRGKQOMA-YIJGCRFNSA-N. The full InChI is InChI=1S/C34H39NO4/c1-27(31-20-12-5-13-21-31)35-32(22-36)34(39-25-30-18-10-4-11-19-30)33(38-24-29-16-8-3-9-17-29)26-37-23-28-14-6-2-7-15-28/h2-21,27,32-36H,22-26H2,1H3/t27-,32-,33+,34+/m1/s1.
What are the key properties of (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol?
(2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol has a molecular weight of 525.69 g/mol, XLogP of 6.09, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentan-1-ol is sourced from PubChem (CID 72707772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).