(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide

C40H54N2O9S2 — CID 147721783

IUPAC(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide
SMILESCc1ccc(SCCCCN(CCCS(C)(=O)=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1CCC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C40H54N2O9S2/c1-27-10-13-30(52-22-6-5-20-42(21-7-23-53(2,49)50)39(48)38(47)37(46)36(45)34(44)26-43)24-28(27)14-16-40(17-18-40)33-25-41-19-15-31(33)32-8-3-4-9-35(32)51-29-11-12-29/h3-4,8-10,13,15,19,24-25,29,34,36-38,43-47H,5-7,11-12,14,16-18,20-23,26H2,1-2H3/t34-,36+,37-,38-/m0/s1
InChIKeyGWSGOIUEATZZIZ-GPDDYSGSSA-N
MW771.01 g/mol
LogP3.83
Rot. Bonds22

About (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide

(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide (PubChem CID 147721783) has the molecular formula C40H54N2O9S2 and a molecular weight of 771.01 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide
PubChem CID147721783
Molecular FormulaC40H54N2O9S2
Molecular Weight771.01 g/mol
Exact Mass770.33
IUPAC Name(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide
SMILESCc1ccc(SCCCCN(CCCS(C)(=O)=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1CCC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C40H54N2O9S2/c1-27-10-13-30(52-22-6-5-20-42(21-7-23-53(2,49)50)39(48)38(47)37(46)36(45)34(44)26-43)24-28(27)14-16-40(17-18-40)33-25-41-19-15-31(33)32-8-3-4-9-35(32)51-29-11-12-29/h3-4,8-10,13,15,19,24-25,29,34,36-38,43-47H,5-7,11-12,14,16-18,20-23,26H2,1-2H3/t34-,36+,37-,38-/m0/s1
InChIKeyGWSGOIUEATZZIZ-GPDDYSGSSA-N
XLogP3.83
TPSA177.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 53.83
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-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide (CID 147721783) is (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide is Cc1ccc(SCCCCN(CCCS(C)(=O)=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1CCC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide?
The InChIKey is GWSGOIUEATZZIZ-GPDDYSGSSA-N. The full InChI is InChI=1S/C40H54N2O9S2/c1-27-10-13-30(52-22-6-5-20-42(21-7-23-53(2,49)50)39(48)38(47)37(46)36(45)34(44)26-43)24-28(27)14-16-40(17-18-40)33-25-41-19-15-31(33)32-8-3-4-9-35(32)51-29-11-12-29/h3-4,8-10,13,15,19,24-25,29,34,36-38,43-47H,5-7,11-12,14,16-18,20-23,26H2,1-2H3/t34-,36+,37-,38-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide?
(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide has a molecular weight of 771.01 g/mol, XLogP of 3.83, 22 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-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-(3-methylsulfonylpropyl)hexanamide is sourced from PubChem (CID 147721783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).