(2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol

C34H37NO4S — CID 139255573

IUPAC(2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
SMILESCc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O)[C@H]2NCc2ccccc2)cc1
InChIInChI=1S/C34H37NO4S/c1-25-17-19-29(20-18-25)40-34-31(35-21-26-11-5-2-6-12-26)32(36)33(38-23-28-15-9-4-10-16-28)30(39-34)24-37-22-27-13-7-3-8-14-27/h2-20,30-36H,21-24H2,1H3/t30-,31-,32-,33-,34+/m1/s1
InChIKeyQKCLFXRJDVNVMB-NEPHXMAZSA-N
MW555.74 g/mol
LogP6.13
Rot. Bonds12

About (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol

(2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol (PubChem CID 139255573) has the molecular formula C34H37NO4S and a molecular weight of 555.74 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
PubChem CID139255573
Molecular FormulaC34H37NO4S
Molecular Weight555.74 g/mol
Exact Mass555.24
IUPAC Name(2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
SMILESCc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O)[C@H]2NCc2ccccc2)cc1
InChIInChI=1S/C34H37NO4S/c1-25-17-19-29(20-18-25)40-34-31(35-21-26-11-5-2-6-12-26)32(36)33(38-23-28-15-9-4-10-16-28)30(39-34)24-37-22-27-13-7-3-8-14-27/h2-20,30-36H,21-24H2,1H3/t30-,31-,32-,33-,34+/m1/s1
InChIKeyQKCLFXRJDVNVMB-NEPHXMAZSA-N
XLogP6.13
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol?
The IUPAC name of (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol (CID 139255573) is (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol?
The canonical SMILES for (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol is Cc1ccc(S[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](O)[C@H]2NCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol?
The InChIKey is QKCLFXRJDVNVMB-NEPHXMAZSA-N. The full InChI is InChI=1S/C34H37NO4S/c1-25-17-19-29(20-18-25)40-34-31(35-21-26-11-5-2-6-12-26)32(36)33(38-23-28-15-9-4-10-16-28)30(39-34)24-37-22-27-13-7-3-8-14-27/h2-20,30-36H,21-24H2,1H3/t30-,31-,32-,33-,34+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol?
(2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol has a molecular weight of 555.74 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-3-(benzylamino)-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol is sourced from PubChem (CID 139255573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).