(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C44H62ClFN4O8 — CID 166955722

IUPAC(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCOCCOCCOCCN[C@H](C(=O)N2CC[C@@H](O)C2)C(C)(C)C)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C44H62ClFN4O8/c1-30(31-5-7-32(8-6-31)36-13-15-47-39-12-9-33(46)27-37(36)39)42(52)49-34-10-11-38(45)40(28-34)58-26-25-57-24-23-56-22-21-55-20-19-54-18-16-48-41(44(2,3)4)43(53)50-17-14-35(51)29-50/h9-13,15,27-28,30-32,35,41,48,51H,5-8,14,16-26,29H2,1-4H3,(H,49,52)/t30-,31?,32?,35-,41-/m1/s1
InChIKeyVLDFXNKALQDIQT-VAIHHRQGSA-N
MW829.45 g/mol
LogP6.62
Rot. Bonds22

About (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 166955722) has the molecular formula C44H62ClFN4O8 and a molecular weight of 829.45 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID166955722
Molecular FormulaC44H62ClFN4O8
Molecular Weight829.45 g/mol
Exact Mass828.42
IUPAC Name(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCOCCOCCOCCN[C@H](C(=O)N2CC[C@@H](O)C2)C(C)(C)C)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C44H62ClFN4O8/c1-30(31-5-7-32(8-6-31)36-13-15-47-39-12-9-33(46)27-37(36)39)42(52)49-34-10-11-38(45)40(28-34)58-26-25-57-24-23-56-22-21-55-20-19-54-18-16-48-41(44(2,3)4)43(53)50-17-14-35(51)29-50/h9-13,15,27-28,30-32,35,41,48,51H,5-8,14,16-26,29H2,1-4H3,(H,49,52)/t30-,31?,32?,35-,41-/m1/s1
InChIKeyVLDFXNKALQDIQT-VAIHHRQGSA-N
XLogP6.62
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.45
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide with MolForge

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Related Compounds

(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704238
(2S,4R)-N-[[2-[2-[2-[2-[2-[2-[2-chloro-5-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 162704235
(2R)-N-(3,4-dichlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;methyl 3-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]benzoate
CID 130200424
2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 121333300
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid
CID 175788062
methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate
CID 121333286
2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333237
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333236
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175788054
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentanamide
CID 137390907
(2R)-N-(2-ethoxyphenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121333278
(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704263

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 166955722) is (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCOCCOCCOCCN[C@H](C(=O)N2CC[C@@H](O)C2)C(C)(C)C)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is VLDFXNKALQDIQT-VAIHHRQGSA-N. The full InChI is InChI=1S/C44H62ClFN4O8/c1-30(31-5-7-32(8-6-31)36-13-15-47-39-12-9-33(46)27-37(36)39)42(52)49-34-10-11-38(45)40(28-34)58-26-25-57-24-23-56-22-21-55-20-19-54-18-16-48-41(44(2,3)4)43(53)50-17-14-35(51)29-50/h9-13,15,27-28,30-32,35,41,48,51H,5-8,14,16-26,29H2,1-4H3,(H,49,52)/t30-,31?,32?,35-,41-/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 829.45 g/mol, XLogP of 6.62, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 166955722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).