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

C38H49ClN2O10S — CID 129241568

IUPAC(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
SMILESCC(CCCN(CCS(C)(=O)=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H49ClN2O10S/c1-24(6-5-17-41(18-19-52(2,48)49)37(47)36(46)35(45)34(44)32(43)22-42)25-9-12-31(39)26(20-25)23-50-38(14-15-38)30-21-40-16-13-28(30)29-7-3-4-8-33(29)51-27-10-11-27/h3-4,7-9,12-13,16,20-21,24,27,32,34-36,42-46H,5-6,10-11,14-15,17-19,22-23H2,1-2H3/t24?,32-,34+,35-,36-/m0/s1
InChIKeyRJAPYMGAZQDZDB-MFSVBTBWSA-N
MW761.33 g/mol
LogP3.34
Rot. Bonds20

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

(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide (PubChem CID 129241568) has the molecular formula C38H49ClN2O10S and a molecular weight of 761.33 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
PubChem CID129241568
Molecular FormulaC38H49ClN2O10S
Molecular Weight761.33 g/mol
Exact Mass760.28
IUPAC Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
SMILESCC(CCCN(CCS(C)(=O)=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H49ClN2O10S/c1-24(6-5-17-41(18-19-52(2,48)49)37(47)36(46)35(45)34(44)32(43)22-42)25-9-12-31(39)26(20-25)23-50-38(14-15-38)30-21-40-16-13-28(30)29-7-3-4-8-33(29)51-27-10-11-27/h3-4,7-9,12-13,16,20-21,24,27,32,34-36,42-46H,5-6,10-11,14-15,17-19,22-23H2,1-2H3/t24?,32-,34+,35-,36-/m0/s1
InChIKeyRJAPYMGAZQDZDB-MFSVBTBWSA-N
XLogP3.34
TPSA186.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.33
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide (CID 129241568) is (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide is CC(CCCN(CCS(C)(=O)=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The InChIKey is RJAPYMGAZQDZDB-MFSVBTBWSA-N. The full InChI is InChI=1S/C38H49ClN2O10S/c1-24(6-5-17-41(18-19-52(2,48)49)37(47)36(46)35(45)34(44)32(43)22-42)25-9-12-31(39)26(20-25)23-50-38(14-15-38)30-21-40-16-13-28(30)29-7-3-4-8-33(29)51-27-10-11-27/h3-4,7-9,12-13,16,20-21,24,27,32,34-36,42-46H,5-6,10-11,14-15,17-19,22-23H2,1-2H3/t24?,32-,34+,35-,36-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide has a molecular weight of 761.33 g/mol, XLogP of 3.34, 20 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-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide is sourced from PubChem (CID 129241568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).