benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate

C33H36N4O4 — CID 57109440

IUPACbenzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
SMILESCNC(=O)CC(C)(C)CNC(=O)C(CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C33H36N4O4/c1-33(2,20-30(38)34-3)23-36-32(40)29(19-31(39)41-22-24-7-5-4-6-8-24)37-18-15-28(21-37)26-11-9-25(10-12-26)27-13-16-35-17-14-27/h4-18,21,29H,19-20,22-23H2,1-3H3,(H,34,38)(H,36,40)
InChIKeyIBAFLLRYHPOFMM-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.17
Rot. Bonds12

About benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate

benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate (PubChem CID 57109440) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namebenzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
PubChem CID57109440
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Namebenzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
SMILESCNC(=O)CC(C)(C)CNC(=O)C(CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C33H36N4O4/c1-33(2,20-30(38)34-3)23-36-32(40)29(19-31(39)41-22-24-7-5-4-6-8-24)37-18-15-28(21-37)26-11-9-25(10-12-26)27-13-16-35-17-14-27/h4-18,21,29H,19-20,22-23H2,1-3H3,(H,34,38)(H,36,40)
InChIKeyIBAFLLRYHPOFMM-UHFFFAOYSA-N
XLogP5.17
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 15459673
methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 70114094
4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
CID 70097211
methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 18341517
(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 15459664
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate
CID 154617676
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
N-methyl-2-(4-pyridin-4-ylphenyl)acetamide
CID 39801868

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
The IUPAC name of 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) is benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate.
What is the SMILES notation for benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
The canonical SMILES for benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate is CNC(=O)CC(C)(C)CNC(=O)C(CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
The InChIKey is IBAFLLRYHPOFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-33(2,20-30(38)34-3)23-36-32(40)29(19-31(39)41-22-24-7-5-4-6-8-24)37-18-15-28(21-37)26-11-9-25(10-12-26)27-13-16-35-17-14-27/h4-18,21,29H,19-20,22-23H2,1-3H3,(H,34,38)(H,36,40).
What are the key properties of benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate has a molecular weight of 552.68 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate is sourced from PubChem (CID 57109440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).