5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid

C32H31F2N3O9 — CID 70080185

IUPAC5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(OC(=O)NC2CCc3ccn4c3C2C(=O)CC(C(=O)NC(CC(=O)O)C(=O)COc2c(F)cccc2F)C4)cc1
InChIInChI=1S/C32H31F2N3O9/c1-44-19-6-8-20(9-7-19)46-32(43)36-23-10-5-17-11-12-37-15-18(13-25(38)28(23)29(17)37)31(42)35-24(14-27(40)41)26(39)16-45-30-21(33)3-2-4-22(30)34/h2-4,6-9,11-12,18,23-24,28H,5,10,13-16H2,1H3,(H,35,42)(H,36,43)(H,40,41)
InChIKeyQJMPIAPPKOQXNE-UHFFFAOYSA-N
MW639.61 g/mol
LogP3.16
Rot. Bonds11

About 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid

5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 70080185) has the molecular formula C32H31F2N3O9 and a molecular weight of 639.61 g/mol. Its IUPAC name is 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid
PubChem CID70080185
Molecular FormulaC32H31F2N3O9
Molecular Weight639.61 g/mol
Exact Mass639.20
IUPAC Name5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(OC(=O)NC2CCc3ccn4c3C2C(=O)CC(C(=O)NC(CC(=O)O)C(=O)COc2c(F)cccc2F)C4)cc1
InChIInChI=1S/C32H31F2N3O9/c1-44-19-6-8-20(9-7-19)46-32(43)36-23-10-5-17-11-12-37-15-18(13-25(38)28(23)29(17)37)31(42)35-24(14-27(40)41)26(39)16-45-30-21(33)3-2-4-22(30)34/h2-4,6-9,11-12,18,23-24,28H,5,10,13-16H2,1H3,(H,35,42)(H,36,43)(H,40,41)
InChIKeyQJMPIAPPKOQXNE-UHFFFAOYSA-N
XLogP3.16
TPSA162.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.61
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

(7S,11S)-7-[[2-[(4-methoxybenzoyl)amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
CID 155317357
methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate
CID 139416028
(7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
CID 155317425
(3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 160685545
3-[[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166722130
(3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 158437332
(3S)-3-[[(6R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 157260315
3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480267
3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166722111
methyl (2S)-3-phenyl-2-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]propanoate
CID 143932319
3-[[2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-phosphanylphenoxy)pentanoic acid
CID 142972723
(3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480119

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid (CID 70080185) is 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid is COc1ccc(OC(=O)NC2CCc3ccn4c3C2C(=O)CC(C(=O)NC(CC(=O)O)C(=O)COc2c(F)cccc2F)C4)cc1.
What is the InChIKey of 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid?
The InChIKey is QJMPIAPPKOQXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O9/c1-44-19-6-8-20(9-7-19)46-32(43)36-23-10-5-17-11-12-37-15-18(13-25(38)28(23)29(17)37)31(42)35-24(14-27(40)41)26(39)16-45-30-21(33)3-2-4-22(30)34/h2-4,6-9,11-12,18,23-24,28H,5,10,13-16H2,1H3,(H,35,42)(H,36,43)(H,40,41).
What are the key properties of 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid?
5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 639.61 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 70080185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).