(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide

C39H49Cl2N3O8 — CID 129241541

IUPAC(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide
SMILESCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN1CCOCC1
InChIInChI=1S/C39H49Cl2N3O8/c1-43(38(49)37(48)36(47)35(46)33(45)23-44-16-18-50-19-17-44)15-5-4-6-25-20-32(41)26(21-31(25)40)24-51-39(12-13-39)30-22-42-14-11-28(30)29-7-2-3-8-34(29)52-27-9-10-27/h2-3,7-8,11,14,20-22,27,33,35-37,45-48H,4-6,9-10,12-13,15-19,23-24H2,1H3/t33-,35+,36-,37-/m0/s1
InChIKeyXRWKNKUKPLBOMM-HDYSBCTCSA-N
MW758.74 g/mol
LogP4.36
Rot. Bonds18

About (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide

(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide (PubChem CID 129241541) has the molecular formula C39H49Cl2N3O8 and a molecular weight of 758.74 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide
PubChem CID129241541
Molecular FormulaC39H49Cl2N3O8
Molecular Weight758.74 g/mol
Exact Mass757.29
IUPAC Name(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide
SMILESCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN1CCOCC1
InChIInChI=1S/C39H49Cl2N3O8/c1-43(38(49)37(48)36(47)35(46)33(45)23-44-16-18-50-19-17-44)15-5-4-6-25-20-32(41)26(21-31(25)40)24-51-39(12-13-39)30-22-42-14-11-28(30)29-7-2-3-8-34(29)52-27-9-10-27/h2-3,7-8,11,14,20-22,27,33,35-37,45-48H,4-6,9-10,12-13,15-19,23-24H2,1H3/t33-,35+,36-,37-/m0/s1
InChIKeyXRWKNKUKPLBOMM-HDYSBCTCSA-N
XLogP4.36
TPSA145.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.74
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide (CID 129241541) is (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide is CN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN1CCOCC1.
What is the InChIKey of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide?
The InChIKey is XRWKNKUKPLBOMM-HDYSBCTCSA-N. The full InChI is InChI=1S/C39H49Cl2N3O8/c1-43(38(49)37(48)36(47)35(46)33(45)23-44-16-18-50-19-17-44)15-5-4-6-25-20-32(41)26(21-31(25)40)24-51-39(12-13-39)30-22-42-14-11-28(30)29-7-2-3-8-34(29)52-27-9-10-27/h2-3,7-8,11,14,20-22,27,33,35-37,45-48H,4-6,9-10,12-13,15-19,23-24H2,1H3/t33-,35+,36-,37-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide?
(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide has a molecular weight of 758.74 g/mol, XLogP of 4.36, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide is sourced from PubChem (CID 129241541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).