2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

C35H42Cl2N2O9 — CID 129241864

IUPAC2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
SMILESCC(OCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H42Cl2N2O9/c1-20(34(45)39-17-29(41)32(43)33(44)30(42)18-40)46-13-9-21-14-28(37)22(15-27(21)36)19-47-35(10-11-35)26-16-38-12-8-24(26)25-4-2-3-5-31(25)48-23-6-7-23/h2-5,8,12,14-16,20,23,29-30,32-33,40-44H,6-7,9-11,13,17-19H2,1H3,(H,39,45)/t20?,29-,30+,32+,33+/m0/s1
InChIKeyOEQWMGGHWNDYAZ-HEAZZRPBSA-N
MW705.63 g/mol
LogP3.30
Rot. Bonds18

About 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (PubChem CID 129241864) has the molecular formula C35H42Cl2N2O9 and a molecular weight of 705.63 g/mol. Its IUPAC name is 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.

Molecular Properties

Compound Name2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
PubChem CID129241864
Molecular FormulaC35H42Cl2N2O9
Molecular Weight705.63 g/mol
Exact Mass704.23
IUPAC Name2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
SMILESCC(OCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H42Cl2N2O9/c1-20(34(45)39-17-29(41)32(43)33(44)30(42)18-40)46-13-9-21-14-28(37)22(15-27(21)36)19-47-35(10-11-35)26-16-38-12-8-24(26)25-4-2-3-5-31(25)48-23-6-7-23/h2-5,8,12,14-16,20,23,29-30,32-33,40-44H,6-7,9-11,13,17-19H2,1H3,(H,39,45)/t20?,29-,30+,32+,33+/m0/s1
InChIKeyOEQWMGGHWNDYAZ-HEAZZRPBSA-N
XLogP3.30
TPSA170.83 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.63
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The IUPAC name of 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (CID 129241864) is 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.
What is the SMILES notation for 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The canonical SMILES for 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is CC(OCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The InChIKey is OEQWMGGHWNDYAZ-HEAZZRPBSA-N. The full InChI is InChI=1S/C35H42Cl2N2O9/c1-20(34(45)39-17-29(41)32(43)33(44)30(42)18-40)46-13-9-21-14-28(37)22(15-27(21)36)19-47-35(10-11-35)26-16-38-12-8-24(26)25-4-2-3-5-31(25)48-23-6-7-23/h2-5,8,12,14-16,20,23,29-30,32-33,40-44H,6-7,9-11,13,17-19H2,1H3,(H,39,45)/t20?,29-,30+,32+,33+/m0/s1.
What are the key properties of 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide has a molecular weight of 705.63 g/mol, XLogP of 3.30, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is sourced from PubChem (CID 129241864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).