methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate

C41H41N3O6 — CID 70114094

IUPACmethyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC(C)CNC(=O)C(CC(=O)OCc2ccccc2)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C41H41N3O6/c1-29(13-22-38(45)43-36-20-18-34(19-21-36)41(48)49-2)26-42-40(47)37(25-39(46)50-28-30-9-5-3-6-10-30)44-24-23-35(27-44)33-16-14-32(15-17-33)31-11-7-4-8-12-31/h3-12,14-21,23-24,27,29,37H,13,22,25-26,28H2,1-2H3,(H,42,47)(H,43,45)
InChIKeyNNZGGTLGADYPKD-UHFFFAOYSA-N
MW671.79 g/mol
LogP7.45
Rot. Bonds15

About methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate

methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate (PubChem CID 70114094) has the molecular formula C41H41N3O6 and a molecular weight of 671.79 g/mol. Its IUPAC name is methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
PubChem CID70114094
Molecular FormulaC41H41N3O6
Molecular Weight671.79 g/mol
Exact Mass671.30
IUPAC Namemethyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC(C)CNC(=O)C(CC(=O)OCc2ccccc2)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C41H41N3O6/c1-29(13-22-38(45)43-36-20-18-34(19-21-36)41(48)49-2)26-42-40(47)37(25-39(46)50-28-30-9-5-3-6-10-30)44-24-23-35(27-44)33-16-14-32(15-17-33)31-11-7-4-8-12-31/h3-12,14-21,23-24,27,29,37H,13,22,25-26,28H2,1-2H3,(H,42,47)(H,43,45)
InChIKeyNNZGGTLGADYPKD-UHFFFAOYSA-N
XLogP7.45
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
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-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate with MolForge

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Related Compounds

(3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 70098584
methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 18341517
ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate
CID 70142785
benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 15459673
4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
CID 70097211
benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 57109440
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
(3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 57275090
(3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 57214982
benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 139643103
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
(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
CID 6949424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate (CID 70114094) is methyl 4-[[4-methyl-5-[[(2R)-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-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CCC(C)CNC(=O)C(CC(=O)OCc2ccccc2)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate?
The InChIKey is NNZGGTLGADYPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N3O6/c1-29(13-22-38(45)43-36-20-18-34(19-21-36)41(48)49-2)26-42-40(47)37(25-39(46)50-28-30-9-5-3-6-10-30)44-24-23-35(27-44)33-16-14-32(15-17-33)31-11-7-4-8-12-31/h3-12,14-21,23-24,27,29,37H,13,22,25-26,28H2,1-2H3,(H,42,47)(H,43,45).
What are the key properties of methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate?
methyl 4-[[4-methyl-5-[[(2R)-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, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate is sourced from PubChem (CID 70114094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).