4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide

C38H47ClN2O10S — CID 175607849

IUPAC4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide
SMILESO=C(CCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CCOOC1
InChIInChI=1S/C38H47ClN2O10S/c39-31-10-9-27(52-17-3-6-35(45)41(25-12-16-49-50-23-25)20-32(43)36(46)37(47)33(44)21-42)18-24(31)22-48-38(13-14-38)30-19-40-15-11-28(30)29-4-1-2-5-34(29)51-26-7-8-26/h1-2,4-5,9-11,15,18-19,25-26,32-33,36-37,42-44,46-47H,3,6-8,12-14,16-17,20-23H2/t25?,32-,33+,36+,37+/m0/s1
InChIKeyGVXBHOJHRLKJKJ-QQYQZPKCSA-N
MW759.32 g/mol
LogP4.01
Rot. Bonds19

About 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide

4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide (PubChem CID 175607849) has the molecular formula C38H47ClN2O10S and a molecular weight of 759.32 g/mol. Its IUPAC name is 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide.

Molecular Properties

Compound Name4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide
PubChem CID175607849
Molecular FormulaC38H47ClN2O10S
Molecular Weight759.32 g/mol
Exact Mass758.26
IUPAC Name4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide
SMILESO=C(CCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CCOOC1
InChIInChI=1S/C38H47ClN2O10S/c39-31-10-9-27(52-17-3-6-35(45)41(25-12-16-49-50-23-25)20-32(43)36(46)37(47)33(44)21-42)18-24(31)22-48-38(13-14-38)30-19-40-15-11-28(30)29-4-1-2-5-34(29)51-26-7-8-26/h1-2,4-5,9-11,15,18-19,25-26,32-33,36-37,42-44,46-47H,3,6-8,12-14,16-17,20-23H2/t25?,32-,33+,36+,37+/m0/s1
InChIKeyGVXBHOJHRLKJKJ-QQYQZPKCSA-N
XLogP4.01
TPSA171.27 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.32
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide?
The IUPAC name of 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide (CID 175607849) is 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide.
What is the SMILES notation for 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide?
The canonical SMILES for 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide is O=C(CCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CCOOC1.
What is the InChIKey of 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide?
The InChIKey is GVXBHOJHRLKJKJ-QQYQZPKCSA-N. The full InChI is InChI=1S/C38H47ClN2O10S/c39-31-10-9-27(52-17-3-6-35(45)41(25-12-16-49-50-23-25)20-32(43)36(46)37(47)33(44)21-42)18-24(31)22-48-38(13-14-38)30-19-40-15-11-28(30)29-4-1-2-5-34(29)51-26-7-8-26/h1-2,4-5,9-11,15,18-19,25-26,32-33,36-37,42-44,46-47H,3,6-8,12-14,16-17,20-23H2/t25?,32-,33+,36+,37+/m0/s1.
What are the key properties of 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide?
4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide has a molecular weight of 759.32 g/mol, XLogP of 4.01, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanyl-N-(dioxan-4-yl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide is sourced from PubChem (CID 175607849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).