5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid

C29H34F3N3O9 — CID 146629909

IUPAC5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
SMILESCOc1cc(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N3O9/c1-28(2,3)44-24(38)15-22(35-27(41)43-16-17-8-6-5-7-9-17)26(40)34-21(10-11-23(36)37)25(39)33-19-12-18(29(30,31)32)13-20(14-19)42-4/h5-9,12-14,21-22H,10-11,15-16H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,37)
InChIKeyPKNWSBUXFOHMJD-UHFFFAOYSA-N
MW625.60 g/mol
LogP4.03
Rot. Bonds13

About 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid

5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid (PubChem CID 146629909) has the molecular formula C29H34F3N3O9 and a molecular weight of 625.60 g/mol. Its IUPAC name is 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
PubChem CID146629909
Molecular FormulaC29H34F3N3O9
Molecular Weight625.60 g/mol
Exact Mass625.22
IUPAC Name5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
SMILESCOc1cc(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N3O9/c1-28(2,3)44-24(38)15-22(35-27(41)43-16-17-8-6-5-7-9-17)26(40)34-21(10-11-23(36)37)25(39)33-19-12-18(29(30,31)32)13-20(14-19)42-4/h5-9,12-14,21-22H,10-11,15-16H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,37)
InChIKeyPKNWSBUXFOHMJD-UHFFFAOYSA-N
XLogP4.03
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.60
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 146630078
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate
CID 172713539
tert-butyl (3R)-4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075784
tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075780
benzyl (4S)-6-[3,5-bis(trifluoromethyl)phenoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 155097896
methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate
CID 70080867

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid (CID 146629909) is 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid is COc1cc(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is PKNWSBUXFOHMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O9/c1-28(2,3)44-24(38)15-22(35-27(41)43-16-17-8-6-5-7-9-17)26(40)34-21(10-11-23(36)37)25(39)33-19-12-18(29(30,31)32)13-20(14-19)42-4/h5-9,12-14,21-22H,10-11,15-16H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,37).
What are the key properties of 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid?
5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 625.60 g/mol, XLogP of 4.03, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146629909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).