N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide

C38H49ClN2O8S — CID 166863992

IUPACN-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide
SMILESO=C(CC(O)C(O)C(O)CO)N(CCCCO)CCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H49ClN2O8S/c39-32-12-11-28(50-20-6-4-18-41(17-3-5-19-42)36(46)22-33(44)37(47)34(45)24-43)21-26(32)25-48-38(14-15-38)31-23-40-16-13-29(31)30-7-1-2-8-35(30)49-27-9-10-27/h1-2,7-8,11-13,16,21,23,27,33-34,37,42-45,47H,3-6,9-10,14-15,17-20,22,24-25H2
InChIKeyDLVUVKNSCHOPLJ-UHFFFAOYSA-N
MW729.34 g/mol
LogP5.09
Rot. Bonds22

About N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide

N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide (PubChem CID 166863992) has the molecular formula C38H49ClN2O8S and a molecular weight of 729.34 g/mol. Its IUPAC name is N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide
PubChem CID166863992
Molecular FormulaC38H49ClN2O8S
Molecular Weight729.34 g/mol
Exact Mass728.29
IUPAC NameN-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide
SMILESO=C(CC(O)C(O)C(O)CO)N(CCCCO)CCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H49ClN2O8S/c39-32-12-11-28(50-20-6-4-18-41(17-3-5-19-42)36(46)22-33(44)37(47)34(45)24-43)21-26(32)25-48-38(14-15-38)31-23-40-16-13-29(31)30-7-1-2-8-35(30)49-27-9-10-27/h1-2,7-8,11-13,16,21,23,27,33-34,37,42-45,47H,3-6,9-10,14-15,17-20,22,24-25H2
InChIKeyDLVUVKNSCHOPLJ-UHFFFAOYSA-N
XLogP5.09
TPSA152.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.34
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide 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 N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide?
The IUPAC name of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide (CID 166863992) is N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide.
What is the SMILES notation for N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide?
The canonical SMILES for N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide is O=C(CC(O)C(O)C(O)CO)N(CCCCO)CCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide?
The InChIKey is DLVUVKNSCHOPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN2O8S/c39-32-12-11-28(50-20-6-4-18-41(17-3-5-19-42)36(46)22-33(44)37(47)34(45)24-43)21-26(32)25-48-38(14-15-38)31-23-40-16-13-29(31)30-7-1-2-8-35(30)49-27-9-10-27/h1-2,7-8,11-13,16,21,23,27,33-34,37,42-45,47H,3-6,9-10,14-15,17-20,22,24-25H2.
What are the key properties of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide?
N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide has a molecular weight of 729.34 g/mol, XLogP of 5.09, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3,4,5,6-tetrahydroxy-N-(4-hydroxybutyl)hexanamide is sourced from PubChem (CID 166863992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).