N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide

C38H50ClN3O9S2 — CID 140792932

IUPACN-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide
SMILESCCCCCC(=O)N(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(O)(O)C(O)(O)C(O)S(C)(=O)=O
InChIInChI=1S/C38H50ClN3O9S2/c1-3-4-5-12-34(43)42(38(47,48)37(45,46)35(44)53(2,49)50)21-8-9-22-52-28-15-16-32(39)26(23-28)24-41-36(18-19-36)31-25-40-20-17-29(31)30-10-6-7-11-33(30)51-27-13-14-27/h6-7,10-11,15-17,20,23,25,27,35,41,44-48H,3-5,8-9,12-14,18-19,21-22,24H2,1-2H3
InChIKeyKXLUGYUHJNYDJQ-UHFFFAOYSA-N
MW792.42 g/mol
LogP4.69
Rot. Bonds21

About N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide

N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide (PubChem CID 140792932) has the molecular formula C38H50ClN3O9S2 and a molecular weight of 792.42 g/mol. Its IUPAC name is N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide
PubChem CID140792932
Molecular FormulaC38H50ClN3O9S2
Molecular Weight792.42 g/mol
Exact Mass791.27
IUPAC NameN-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide
SMILESCCCCCC(=O)N(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(O)(O)C(O)(O)C(O)S(C)(=O)=O
InChIInChI=1S/C38H50ClN3O9S2/c1-3-4-5-12-34(43)42(38(47,48)37(45,46)35(44)53(2,49)50)21-8-9-22-52-28-15-16-32(39)26(23-28)24-41-36(18-19-36)31-25-40-20-17-29(31)30-10-6-7-11-33(30)51-27-13-14-27/h6-7,10-11,15-17,20,23,25,27,35,41,44-48H,3-5,8-9,12-14,18-19,21-22,24H2,1-2H3
InChIKeyKXLUGYUHJNYDJQ-UHFFFAOYSA-N
XLogP4.69
TPSA189.75 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.42
LogP ≤ 54.69
H-Bond Donors ≤ 56
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-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide with MolForge

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Related Compounds

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
ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate
CID 129242383
4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
CID 139424228
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
CID 129241771
N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
CID 140792903
N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide
CID 142748345
ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate
CID 129242085
N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 140792990
(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide
CID 129241652
N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide
CID 140793035
2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol
CID 129257766
5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
CID 175607834

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide?
The IUPAC name of N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide (CID 140792932) is N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide.
What is the SMILES notation for N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide?
The canonical SMILES for N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide is CCCCCC(=O)N(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(O)(O)C(O)(O)C(O)S(C)(=O)=O.
What is the InChIKey of N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide?
The InChIKey is KXLUGYUHJNYDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50ClN3O9S2/c1-3-4-5-12-34(43)42(38(47,48)37(45,46)35(44)53(2,49)50)21-8-9-22-52-28-15-16-32(39)26(23-28)24-41-36(18-19-36)31-25-40-20-17-29(31)30-10-6-7-11-33(30)51-27-13-14-27/h6-7,10-11,15-17,20,23,25,27,35,41,44-48H,3-5,8-9,12-14,18-19,21-22,24H2,1-2H3.
What are the key properties of N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide?
N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide has a molecular weight of 792.42 g/mol, XLogP of 4.69, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-N-(1,1,2,2,3-pentahydroxy-3-methylsulfonylpropyl)hexanamide is sourced from PubChem (CID 140792932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).