(2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate

C51H62F5N3O7 — CID 146963896

IUPAC(2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate
SMILESCCCCCc1cc2c(CCCCCCC(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCCC(=O)Oc4c(F)c(F)c(F)c(F)c4F)C(C)C)cc3)cccc2nc1N
InChIInChI=1S/C51H62F5N3O7/c1-5-6-10-17-36-28-39-35(18-15-20-40(39)59-50(36)57)16-11-7-8-13-21-42(62)65-30-34-25-23-33(24-26-34)27-41(61)32(4)58-51(64)38(31(2)3)29-37(60)19-12-9-14-22-43(63)66-49-47(55)45(53)44(52)46(54)48(49)56/h15,18,20,23-26,28,31-32,38H,5-14,16-17,19,21-22,27,29-30H2,1-4H3,(H2,57,59)(H,58,64)/t32-,38-/m0/s1
InChIKeyALCXINOCLUFROH-YAYIQTBWSA-N
MW924.06 g/mol
LogP10.89
Rot. Bonds28

About (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate

(2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate (PubChem CID 146963896) has the molecular formula C51H62F5N3O7 and a molecular weight of 924.06 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate
PubChem CID146963896
Molecular FormulaC51H62F5N3O7
Molecular Weight924.06 g/mol
Exact Mass923.45
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate
SMILESCCCCCc1cc2c(CCCCCCC(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCCC(=O)Oc4c(F)c(F)c(F)c(F)c4F)C(C)C)cc3)cccc2nc1N
InChIInChI=1S/C51H62F5N3O7/c1-5-6-10-17-36-28-39-35(18-15-20-40(39)59-50(36)57)16-11-7-8-13-21-42(62)65-30-34-25-23-33(24-26-34)27-41(61)32(4)58-51(64)38(31(2)3)29-37(60)19-12-9-14-22-43(63)66-49-47(55)45(53)44(52)46(54)48(49)56/h15,18,20,23-26,28,31-32,38H,5-14,16-17,19,21-22,27,29-30H2,1-4H3,(H2,57,59)(H,58,64)/t32-,38-/m0/s1
InChIKeyALCXINOCLUFROH-YAYIQTBWSA-N
XLogP10.89
TPSA154.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.06
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid
CID 129218684
6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 129218629
6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride
CID 129218628
[4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate
CID 135278023
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea
CID 145328813
5-benzyl-3-pentylquinolin-2-amine
CID 122192094
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate
CID 138517790

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate (CID 146963896) is (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate is CCCCCc1cc2c(CCCCCCC(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCCC(=O)Oc4c(F)c(F)c(F)c(F)c4F)C(C)C)cc3)cccc2nc1N.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate?
The InChIKey is ALCXINOCLUFROH-YAYIQTBWSA-N. The full InChI is InChI=1S/C51H62F5N3O7/c1-5-6-10-17-36-28-39-35(18-15-20-40(39)59-50(36)57)16-11-7-8-13-21-42(62)65-30-34-25-23-33(24-26-34)27-41(61)32(4)58-51(64)38(31(2)3)29-37(60)19-12-9-14-22-43(63)66-49-47(55)45(53)44(52)46(54)48(49)56/h15,18,20,23-26,28,31-32,38H,5-14,16-17,19,21-22,27,29-30H2,1-4H3,(H2,57,59)(H,58,64)/t32-,38-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate?
(2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate has a molecular weight of 924.06 g/mol, XLogP of 10.89, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate is sourced from PubChem (CID 146963896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).