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

C40H53ClN2O9S — CID 158891543

IUPAC(2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
SMILESCC(CCCCN(CCS(C)(=O)=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C40H53ClN2O9S/c1-26(7-5-6-20-43(21-22-53(2,50)51)39(49)38(48)37(47)36(46)34(45)25-44)27-10-13-33(41)28(23-27)14-16-40(17-18-40)32-24-42-19-15-30(32)31-8-3-4-9-35(31)52-29-11-12-29/h3-4,8-10,13,15,19,23-24,26,29,34,36-38,44-48H,5-7,11-12,14,16-18,20-22,25H2,1-2H3/t26?,34-,36+,37-,38-/m0/s1
InChIKeyJEHLUHXKFSEBEZ-NWDHEFKJSA-N
MW773.39 g/mol
LogP4.19
Rot. Bonds21

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

(2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide (PubChem CID 158891543) has the molecular formula C40H53ClN2O9S and a molecular weight of 773.39 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
PubChem CID158891543
Molecular FormulaC40H53ClN2O9S
Molecular Weight773.39 g/mol
Exact Mass772.32
IUPAC Name(2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
SMILESCC(CCCCN(CCS(C)(=O)=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C40H53ClN2O9S/c1-26(7-5-6-20-43(21-22-53(2,50)51)39(49)38(48)37(47)36(46)34(45)25-44)27-10-13-33(41)28(23-27)14-16-40(17-18-40)32-24-42-19-15-30(32)31-8-3-4-9-35(31)52-29-11-12-29/h3-4,8-10,13,15,19,23-24,26,29,34,36-38,44-48H,5-7,11-12,14,16-18,20-22,25H2,1-2H3/t26?,34-,36+,37-,38-/m0/s1
InChIKeyJEHLUHXKFSEBEZ-NWDHEFKJSA-N
XLogP4.19
TPSA177.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.39
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-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-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide (CID 158891543) is (2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide is CC(CCCCN(CCS(C)(=O)=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of (2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The InChIKey is JEHLUHXKFSEBEZ-NWDHEFKJSA-N. The full InChI is InChI=1S/C40H53ClN2O9S/c1-26(7-5-6-20-43(21-22-53(2,50)51)39(49)38(48)37(47)36(46)34(45)25-44)27-10-13-33(41)28(23-27)14-16-40(17-18-40)32-24-42-19-15-30(32)31-8-3-4-9-35(31)52-29-11-12-29/h3-4,8-10,13,15,19,23-24,26,29,34,36-38,44-48H,5-7,11-12,14,16-18,20-22,25H2,1-2H3/t26?,34-,36+,37-,38-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
(2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide has a molecular weight of 773.39 g/mol, XLogP of 4.19, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide is sourced from PubChem (CID 158891543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).