cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate

C34H35F3N4O5S — CID 15602833

IUPACcyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate
SMILESCOc1cc2c(Sc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccnc2cc1OCCC[C@@H](N)C(=O)OC1CCCC1
InChIInChI=1S/C34H35F3N4O5S/c1-44-29-19-26-28(20-30(29)45-18-4-7-27(38)32(42)46-24-5-2-3-6-24)39-17-16-31(26)47-25-14-12-23(13-15-25)41-33(43)40-22-10-8-21(9-11-22)34(35,36)37/h8-17,19-20,24,27H,2-7,18,38H2,1H3,(H2,40,41,43)/t27-/m1/s1
InChIKeyYBGVCYHKRLIRDD-HHHXNRCGSA-N
MW668.74 g/mol
LogP8.03
Rot. Bonds12

About cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate

cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate (PubChem CID 15602833) has the molecular formula C34H35F3N4O5S and a molecular weight of 668.74 g/mol. Its IUPAC name is cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate
PubChem CID15602833
Molecular FormulaC34H35F3N4O5S
Molecular Weight668.74 g/mol
Exact Mass668.23
IUPAC Namecyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate
SMILESCOc1cc2c(Sc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccnc2cc1OCCC[C@@H](N)C(=O)OC1CCCC1
InChIInChI=1S/C34H35F3N4O5S/c1-44-29-19-26-28(20-30(29)45-18-4-7-27(38)32(42)46-24-5-2-3-6-24)39-17-16-31(26)47-25-14-12-23(13-15-25)41-33(43)40-22-10-8-21(9-11-22)34(35,36)37/h8-17,19-20,24,27H,2-7,18,38H2,1H3,(H2,40,41,43)/t27-/m1/s1
InChIKeyYBGVCYHKRLIRDD-HHHXNRCGSA-N
XLogP8.03
TPSA124.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl 2-amino-4-[4-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenoxy]-6-methoxyquinolin-7-yl]oxybutanoate
CID 67264730
2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
CID 67264759
cyclopentyl 2-amino-4-[4-(4-benzamidoanilino)-6-methoxyquinolin-7-yl]oxybutanoate
CID 67265173
(2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid
CID 162552435
cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate
CID 15605215
cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 15605353
cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 143322373
1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 175608816
N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
CID 138752837
2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265246
cyclopentyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;cyclopentyl 5-[4-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,2-difluoro-4-nitrobenzene;1-[3-fluoro-4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea;4-(2-fluoro-4-nitrophenoxy)-6-methoxy-7-phenylmethoxyquinoline;1-isocyanato-4-methylbenzene;6-methoxy-7-phenylmethoxy-1H-quinolin-4-one
CID 159361962
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 58770728

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate?
The IUPAC name of cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate (CID 15602833) is cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate.
What is the SMILES notation for cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate?
The canonical SMILES for cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate is COc1cc2c(Sc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccnc2cc1OCCC[C@@H](N)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate?
The InChIKey is YBGVCYHKRLIRDD-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H35F3N4O5S/c1-44-29-19-26-28(20-30(29)45-18-4-7-27(38)32(42)46-24-5-2-3-6-24)39-17-16-31(26)47-25-14-12-23(13-15-25)41-33(43)40-22-10-8-21(9-11-22)34(35,36)37/h8-17,19-20,24,27H,2-7,18,38H2,1H3,(H2,40,41,43)/t27-/m1/s1.
What are the key properties of cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate?
cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate has a molecular weight of 668.74 g/mol, XLogP of 8.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate is sourced from PubChem (CID 15602833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).