(2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide

C38H48Cl2N2O9 — CID 129241540

IUPAC(2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
SMILESO=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N(CCCCO)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C38H48Cl2N2O9/c39-30-20-25(23-50-38(13-14-38)29-21-41-15-12-27(29)28-8-1-2-9-33(28)51-26-10-11-26)31(40)19-24(30)7-3-4-16-42(17-5-6-18-43)37(49)36(48)35(47)34(46)32(45)22-44/h1-2,8-9,12,15,19-21,26,32,34-36,43-48H,3-7,10-11,13-14,16-18,22-23H2/t32-,34-,35+,36-/m1/s1
InChIKeyHXPVCXJBOMGSAJ-RQJNEPOFSA-N
MW747.71 g/mol
LogP4.16
Rot. Bonds21

About (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide

(2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide (PubChem CID 129241540) has the molecular formula C38H48Cl2N2O9 and a molecular weight of 747.71 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
PubChem CID129241540
Molecular FormulaC38H48Cl2N2O9
Molecular Weight747.71 g/mol
Exact Mass746.27
IUPAC Name(2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
SMILESO=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N(CCCCO)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C38H48Cl2N2O9/c39-30-20-25(23-50-38(13-14-38)29-21-41-15-12-27(29)28-8-1-2-9-33(28)51-26-10-11-26)31(40)19-24(30)7-3-4-16-42(17-5-6-18-43)37(49)36(48)35(47)34(46)32(45)22-44/h1-2,8-9,12,15,19-21,26,32,34-36,43-48H,3-7,10-11,13-14,16-18,22-23H2/t32-,34-,35+,36-/m1/s1
InChIKeyHXPVCXJBOMGSAJ-RQJNEPOFSA-N
XLogP4.16
TPSA173.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.71
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide?
The IUPAC name of (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide (CID 129241540) is (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide?
The canonical SMILES for (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide is O=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N(CCCCO)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl.
What is the InChIKey of (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide?
The InChIKey is HXPVCXJBOMGSAJ-RQJNEPOFSA-N. The full InChI is InChI=1S/C38H48Cl2N2O9/c39-30-20-25(23-50-38(13-14-38)29-21-41-15-12-27(29)28-8-1-2-9-33(28)51-26-10-11-26)31(40)19-24(30)7-3-4-16-42(17-5-6-18-43)37(49)36(48)35(47)34(46)32(45)22-44/h1-2,8-9,12,15,19-21,26,32,34-36,43-48H,3-7,10-11,13-14,16-18,22-23H2/t32-,34-,35+,36-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide?
(2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide has a molecular weight of 747.71 g/mol, XLogP of 4.16, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide is sourced from PubChem (CID 129241540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).