(2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide

C38H50N2O9S — CID 129242031

IUPAC(2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
SMILESCc1ccc(SCCCN(CCCCO)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C38H50N2O9S/c1-25-9-12-28(50-20-6-18-40(17-4-5-19-41)37(47)36(46)35(45)34(44)32(43)23-42)21-26(25)24-48-38(14-15-38)31-22-39-16-13-29(31)30-7-2-3-8-33(30)49-27-10-11-27/h2-3,7-9,12-13,16,21-22,27,32,34-36,41-46H,4-6,10-11,14-15,17-20,23-24H2,1H3/t32-,34+,35-,36-/m0/s1
InChIKeyLCVGVDLZPMOMIL-RKKBZCJMSA-N
MW710.89 g/mol
LogP3.32
Rot. Bonds21

About (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide

(2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide (PubChem CID 129242031) has the molecular formula C38H50N2O9S and a molecular weight of 710.89 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
PubChem CID129242031
Molecular FormulaC38H50N2O9S
Molecular Weight710.89 g/mol
Exact Mass710.32
IUPAC Name(2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
SMILESCc1ccc(SCCCN(CCCCO)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C38H50N2O9S/c1-25-9-12-28(50-20-6-18-40(17-4-5-19-41)37(47)36(46)35(45)34(44)32(43)23-42)21-26(25)24-48-38(14-15-38)31-22-39-16-13-29(31)30-7-2-3-8-33(30)49-27-10-11-27/h2-3,7-9,12-13,16,21-22,27,32,34-36,41-46H,4-6,10-11,14-15,17-20,23-24H2,1H3/t32-,34+,35-,36-/m0/s1
InChIKeyLCVGVDLZPMOMIL-RKKBZCJMSA-N
XLogP3.32
TPSA173.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 53.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide (CID 129242031) is (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide is Cc1ccc(SCCCN(CCCCO)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide?
The InChIKey is LCVGVDLZPMOMIL-RKKBZCJMSA-N. The full InChI is InChI=1S/C38H50N2O9S/c1-25-9-12-28(50-20-6-18-40(17-4-5-19-41)37(47)36(46)35(45)34(44)32(43)23-42)21-26(25)24-48-38(14-15-38)31-22-39-16-13-29(31)30-7-2-3-8-33(30)49-27-10-11-27/h2-3,7-9,12-13,16,21-22,27,32,34-36,41-46H,4-6,10-11,14-15,17-20,23-24H2,1H3/t32-,34+,35-,36-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide?
(2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide has a molecular weight of 710.89 g/mol, XLogP of 3.32, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[3-[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide is sourced from PubChem (CID 129242031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).