benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate

C44H53FN4O7 — CID 174205825

IUPACbenzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
SMILESCC(C)CC(C(=O)N(C)C1(C(=O)NC(COc2cnc3ccc(F)cc3c2C(=O)OCc2ccccc2)Cc2ccccc2)CCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C44H53FN4O7/c1-29(2)23-36(48(6)42(53)56-43(3,4)5)39(50)49(7)44(21-14-22-44)41(52)47-33(24-30-15-10-8-11-16-30)28-54-37-26-46-35-20-19-32(45)25-34(35)38(37)40(51)55-27-31-17-12-9-13-18-31/h8-13,15-20,25-26,29,33,36H,14,21-24,27-28H2,1-7H3,(H,47,52)
InChIKeyULFJDGWNPOXNBP-UHFFFAOYSA-N
MW768.93 g/mol
LogP7.50
Rot. Bonds15

About benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate

benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate (PubChem CID 174205825) has the molecular formula C44H53FN4O7 and a molecular weight of 768.93 g/mol. Its IUPAC name is benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate.

Molecular Properties

Compound Namebenzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
PubChem CID174205825
Molecular FormulaC44H53FN4O7
Molecular Weight768.93 g/mol
Exact Mass768.39
IUPAC Namebenzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
SMILESCC(C)CC(C(=O)N(C)C1(C(=O)NC(COc2cnc3ccc(F)cc3c2C(=O)OCc2ccccc2)Cc2ccccc2)CCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C44H53FN4O7/c1-29(2)23-36(48(6)42(53)56-43(3,4)5)39(50)49(7)44(21-14-22-44)41(52)47-33(24-30-15-10-8-11-16-30)28-54-37-26-46-35-20-19-32(45)25-34(35)38(37)40(51)55-27-31-17-12-9-13-18-31/h8-13,15-20,25-26,29,33,36H,14,21-24,27-28H2,1-7H3,(H,47,52)
InChIKeyULFJDGWNPOXNBP-UHFFFAOYSA-N
XLogP7.50
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.93
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-[2-(3-cyclopropyl-1,2-oxazol-5-yl)ethylamino]-3-[[6-fluoro-3-[(2R)-2-[[1-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carbonyl]amino]-4-oxobutanoate
CID 165125261
benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
CID 165125146
benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate
CID 171085012
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
6-fluoro-3-[2-[[2-[methyl-[4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]acetyl]amino]-3,3-diphenylpropoxy]quinoline-4-carboxylic acid
CID 170553345
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
CID 123504507
benzyl 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 155695177
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155282646
benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 141449734
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780855

Frequently Asked Questions

What is the IUPAC name of benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate?
The IUPAC name of benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate (CID 174205825) is benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate.
What is the SMILES notation for benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate?
The canonical SMILES for benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate is CC(C)CC(C(=O)N(C)C1(C(=O)NC(COc2cnc3ccc(F)cc3c2C(=O)OCc2ccccc2)Cc2ccccc2)CCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate?
The InChIKey is ULFJDGWNPOXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53FN4O7/c1-29(2)23-36(48(6)42(53)56-43(3,4)5)39(50)49(7)44(21-14-22-44)41(52)47-33(24-30-15-10-8-11-16-30)28-54-37-26-46-35-20-19-32(45)25-34(35)38(37)40(51)55-27-31-17-12-9-13-18-31/h8-13,15-20,25-26,29,33,36H,14,21-24,27-28H2,1-7H3,(H,47,52).
What are the key properties of benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate?
benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate has a molecular weight of 768.93 g/mol, XLogP of 7.50, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-fluoro-3-[2-[[1-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]cyclobutanecarbonyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate is sourced from PubChem (CID 174205825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).