(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide

C39H49ClN2O9S — CID 129241563

IUPAC(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide
SMILESO=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)N(CCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)CC1CCOCC1
InChIInChI=1S/C39H49ClN2O9S/c40-32-9-8-28(52-19-3-16-42(22-25-11-17-49-18-12-25)38(48)37(47)36(46)35(45)33(44)23-43)20-26(32)24-50-39(13-14-39)31-21-41-15-10-29(31)30-4-1-2-5-34(30)51-27-6-7-27/h1-2,4-5,8-10,15,20-21,25,27,33,35-37,43-47H,3,6-7,11-14,16-19,22-24H2/t33-,35+,36-,37-/m0/s1
InChIKeyXEXQNRLLWSQMIL-HDYSBCTCSA-N
MW757.35 g/mol
LogP4.32
Rot. Bonds19

About (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide

(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide (PubChem CID 129241563) has the molecular formula C39H49ClN2O9S and a molecular weight of 757.35 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide
PubChem CID129241563
Molecular FormulaC39H49ClN2O9S
Molecular Weight757.35 g/mol
Exact Mass756.28
IUPAC Name(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide
SMILESO=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)N(CCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)CC1CCOCC1
InChIInChI=1S/C39H49ClN2O9S/c40-32-9-8-28(52-19-3-16-42(22-25-11-17-49-18-12-25)38(48)37(47)36(46)35(45)33(44)23-43)20-26(32)24-50-39(13-14-39)31-21-41-15-10-29(31)30-4-1-2-5-34(30)51-27-6-7-27/h1-2,4-5,8-10,15,20-21,25,27,33,35-37,43-47H,3,6-7,11-14,16-19,22-24H2/t33-,35+,36-,37-/m0/s1
InChIKeyXEXQNRLLWSQMIL-HDYSBCTCSA-N
XLogP4.32
TPSA162.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.35
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide (CID 129241563) is (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide is O=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)N(CCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)CC1CCOCC1.
What is the InChIKey of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide?
The InChIKey is XEXQNRLLWSQMIL-HDYSBCTCSA-N. The full InChI is InChI=1S/C39H49ClN2O9S/c40-32-9-8-28(52-19-3-16-42(22-25-11-17-49-18-12-25)38(48)37(47)36(46)35(45)33(44)23-43)20-26(32)24-50-39(13-14-39)31-21-41-15-10-29(31)30-4-1-2-5-34(30)51-27-6-7-27/h1-2,4-5,8-10,15,20-21,25,27,33,35-37,43-47H,3,6-7,11-14,16-19,22-24H2/t33-,35+,36-,37-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide?
(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide has a molecular weight of 757.35 g/mol, XLogP of 4.32, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide is sourced from PubChem (CID 129241563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).