2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

C38H47ClN2O7S — CID 159929984

IUPAC2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1(CSc2ccc(Cl)c(CCC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)CC1
InChIInChI=1S/C38H47ClN2O7S/c1-41(21-31(43)35(46)36(47)32(44)22-42)34(45)19-37(13-14-37)23-49-26-8-9-30(39)24(18-26)10-12-38(15-16-38)29-20-40-17-11-27(29)28-4-2-3-5-33(28)48-25-6-7-25/h2-5,8-9,11,17-18,20,25,31-32,35-36,42-44,46-47H,6-7,10,12-16,19,21-23H2,1H3/t31-,32+,35+,36+/m0/s1
InChIKeyNZNAJDIMGHDTAU-MIXYRFKRSA-N
MW711.32 g/mol
LogP4.76
Rot. Bonds18

About 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (PubChem CID 159929984) has the molecular formula C38H47ClN2O7S and a molecular weight of 711.32 g/mol. Its IUPAC name is 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.

Molecular Properties

Compound Name2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
PubChem CID159929984
Molecular FormulaC38H47ClN2O7S
Molecular Weight711.32 g/mol
Exact Mass710.28
IUPAC Name2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1(CSc2ccc(Cl)c(CCC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)CC1
InChIInChI=1S/C38H47ClN2O7S/c1-41(21-31(43)35(46)36(47)32(44)22-42)34(45)19-37(13-14-37)23-49-26-8-9-30(39)24(18-26)10-12-38(15-16-38)29-20-40-17-11-27(29)28-4-2-3-5-33(28)48-25-6-7-25/h2-5,8-9,11,17-18,20,25,31-32,35-36,42-44,46-47H,6-7,10,12-16,19,21-23H2,1H3/t31-,32+,35+,36+/m0/s1
InChIKeyNZNAJDIMGHDTAU-MIXYRFKRSA-N
XLogP4.76
TPSA143.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.32
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The IUPAC name of 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (CID 159929984) is 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.
What is the SMILES notation for 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The canonical SMILES for 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1(CSc2ccc(Cl)c(CCC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)CC1.
What is the InChIKey of 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The InChIKey is NZNAJDIMGHDTAU-MIXYRFKRSA-N. The full InChI is InChI=1S/C38H47ClN2O7S/c1-41(21-31(43)35(46)36(47)32(44)22-42)34(45)19-37(13-14-37)23-49-26-8-9-30(39)24(18-26)10-12-38(15-16-38)29-20-40-17-11-27(29)28-4-2-3-5-33(28)48-25-6-7-25/h2-5,8-9,11,17-18,20,25,31-32,35-36,42-44,46-47H,6-7,10,12-16,19,21-23H2,1H3/t31-,32+,35+,36+/m0/s1.
What are the key properties of 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide has a molecular weight of 711.32 g/mol, XLogP of 4.76, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is sourced from PubChem (CID 159929984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).