N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide

C39H52ClN3O9S — CID 142748349

IUPACN-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide
SMILESCCCCCC(=O)N(CCCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(O)(O)C(O)(O)OC(O)CO
InChIInChI=1S/C39H52ClN3O9S/c1-2-3-5-12-35(45)43(38(47,48)39(49,50)52-36(46)26-44)21-8-4-9-22-53-29-15-16-33(40)27(23-29)24-42-37(18-19-37)32-25-41-20-17-30(32)31-10-6-7-11-34(31)51-28-13-14-28/h6-7,10-11,15-17,20,23,25,28,36,42,44,46-50H,2-5,8-9,12-14,18-19,21-22,24,26H2,1H3
InChIKeyQLGWHFWUQFLFHC-UHFFFAOYSA-N
MW774.38 g/mol
LogP5.00
Rot. Bonds23

About N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide

N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide (PubChem CID 142748349) has the molecular formula C39H52ClN3O9S and a molecular weight of 774.38 g/mol. Its IUPAC name is N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide.

Molecular Properties

Compound NameN-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide
PubChem CID142748349
Molecular FormulaC39H52ClN3O9S
Molecular Weight774.38 g/mol
Exact Mass773.31
IUPAC NameN-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide
SMILESCCCCCC(=O)N(CCCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(O)(O)C(O)(O)OC(O)CO
InChIInChI=1S/C39H52ClN3O9S/c1-2-3-5-12-35(45)43(38(47,48)39(49,50)52-36(46)26-44)21-8-4-9-22-53-29-15-16-33(40)27(23-29)24-42-37(18-19-37)32-25-41-20-17-30(32)31-10-6-7-11-34(31)51-28-13-14-28/h6-7,10-11,15-17,20,23,25,28,36,42,44,46-50H,2-5,8-9,12-14,18-19,21-22,24,26H2,1H3
InChIKeyQLGWHFWUQFLFHC-UHFFFAOYSA-N
XLogP5.00
TPSA185.07 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.38
LogP ≤ 55.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide?
The IUPAC name of N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide (CID 142748349) is N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide.
What is the SMILES notation for N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide?
The canonical SMILES for N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide is CCCCCC(=O)N(CCCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(O)(O)C(O)(O)OC(O)CO.
What is the InChIKey of N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide?
The InChIKey is QLGWHFWUQFLFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClN3O9S/c1-2-3-5-12-35(45)43(38(47,48)39(49,50)52-36(46)26-44)21-8-4-9-22-53-29-15-16-33(40)27(23-29)24-42-37(18-19-37)32-25-41-20-17-30(32)31-10-6-7-11-34(31)51-28-13-14-28/h6-7,10-11,15-17,20,23,25,28,36,42,44,46-50H,2-5,8-9,12-14,18-19,21-22,24,26H2,1H3.
What are the key properties of N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide?
N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide has a molecular weight of 774.38 g/mol, XLogP of 5.00, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentyl]-N-[2-(1,2-dihydroxyethoxy)-1,1,2,2-tetrahydroxyethyl]hexanamide is sourced from PubChem (CID 142748349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).