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

C40H53ClN2O9S2 — CID 160843302

IUPAC(2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide
SMILESCS(=O)(=O)CCCCCN(CCCSc1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C40H53ClN2O9S2/c1-54(50,51)23-6-2-5-20-43(39(49)38(48)37(47)36(46)34(45)26-44)21-7-22-53-29-12-13-33(41)27(24-29)14-16-40(17-18-40)32-25-42-19-15-30(32)31-8-3-4-9-35(31)52-28-10-11-28/h3-4,8-9,12-13,15,19,24-25,28,34,36-38,44-48H,2,5-7,10-11,14,16-18,20-23,26H2,1H3/t34-,36+,37-,38-/m0/s1
InChIKeySIHVKWRXXFCBHO-GPDDYSGSSA-N
MW805.46 g/mol
LogP4.57
Rot. Bonds23

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

(2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide (PubChem CID 160843302) has the molecular formula C40H53ClN2O9S2 and a molecular weight of 805.46 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide
PubChem CID160843302
Molecular FormulaC40H53ClN2O9S2
Molecular Weight805.46 g/mol
Exact Mass804.29
IUPAC Name(2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide
SMILESCS(=O)(=O)CCCCCN(CCCSc1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C40H53ClN2O9S2/c1-54(50,51)23-6-2-5-20-43(39(49)38(48)37(47)36(46)34(45)26-44)21-7-22-53-29-12-13-33(41)27(24-29)14-16-40(17-18-40)32-25-42-19-15-30(32)31-8-3-4-9-35(31)52-28-10-11-28/h3-4,8-9,12-13,15,19,24-25,28,34,36-38,44-48H,2,5-7,10-11,14,16-18,20-23,26H2,1H3/t34-,36+,37-,38-/m0/s1
InChIKeySIHVKWRXXFCBHO-GPDDYSGSSA-N
XLogP4.57
TPSA177.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.46
LogP ≤ 54.57
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-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)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-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide (CID 160843302) is (2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide is CS(=O)(=O)CCCCCN(CCCSc1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide?
The InChIKey is SIHVKWRXXFCBHO-GPDDYSGSSA-N. The full InChI is InChI=1S/C40H53ClN2O9S2/c1-54(50,51)23-6-2-5-20-43(39(49)38(48)37(47)36(46)34(45)26-44)21-7-22-53-29-12-13-33(41)27(24-29)14-16-40(17-18-40)32-25-42-19-15-30(32)31-8-3-4-9-35(31)52-28-10-11-28/h3-4,8-9,12-13,15,19,24-25,28,34,36-38,44-48H,2,5-7,10-11,14,16-18,20-23,26H2,1H3/t34-,36+,37-,38-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide?
(2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide has a molecular weight of 805.46 g/mol, XLogP of 4.57, 23 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-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide is sourced from PubChem (CID 160843302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).