methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate

C41H41N3O6 — CID 18341517

IUPACmethyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)OCc2ccccc2)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C41H41N3O6/c1-28(2)24-36(39(46)42-35-20-18-33(19-21-35)41(48)49-3)43-40(47)37(25-38(45)50-27-29-10-6-4-7-11-29)44-23-22-34(26-44)32-16-14-31(15-17-32)30-12-8-5-9-13-30/h4-23,26,28,36-37H,24-25,27H2,1-3H3,(H,42,46)(H,43,47)
InChIKeyYGYQQAUAXHXVEX-UHFFFAOYSA-N
MW671.79 g/mol
LogP7.45
Rot. Bonds14

About methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate

methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate (PubChem CID 18341517) has the molecular formula C41H41N3O6 and a molecular weight of 671.79 g/mol. Its IUPAC name is methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
PubChem CID18341517
Molecular FormulaC41H41N3O6
Molecular Weight671.79 g/mol
Exact Mass671.30
IUPAC Namemethyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)OCc2ccccc2)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C41H41N3O6/c1-28(2)24-36(39(46)42-35-20-18-33(19-21-35)41(48)49-3)43-40(47)37(25-38(45)50-27-29-10-6-4-7-11-29)44-23-22-34(26-44)32-16-14-31(15-17-32)30-12-8-5-9-13-30/h4-23,26,28,36-37H,24-25,27H2,1-3H3,(H,42,46)(H,43,47)
InChIKeyYGYQQAUAXHXVEX-UHFFFAOYSA-N
XLogP7.45
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.79
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 70114094
(3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 70098584
benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 18341451
benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate
CID 15459679
4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
CID 70097211
3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 54541428
benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 15459673
(3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 57275090
benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 18341468
benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 18341478
methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 59193171
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate (CID 18341517) is methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)OCc2ccccc2)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate?
The InChIKey is YGYQQAUAXHXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N3O6/c1-28(2)24-36(39(46)42-35-20-18-33(19-21-35)41(48)49-3)43-40(47)37(25-38(45)50-27-29-10-6-4-7-11-29)44-23-22-34(26-44)32-16-14-31(15-17-32)30-12-8-5-9-13-30/h4-23,26,28,36-37H,24-25,27H2,1-3H3,(H,42,46)(H,43,47).
What are the key properties of methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate?
methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate has a molecular weight of 671.79 g/mol, XLogP of 7.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate is sourced from PubChem (CID 18341517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).