4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid

C40H39N3O6 — CID 70097211

IUPAC4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
SMILESCC(C)CCC(=O)N(NC(=O)[C@H](CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C40H39N3O6/c1-28(2)13-22-37(44)43(35-20-18-33(19-21-35)40(47)48)41-39(46)36(25-38(45)49-27-29-9-5-3-6-10-29)42-24-23-34(26-42)32-16-14-31(15-17-32)30-11-7-4-8-12-30/h3-12,14-21,23-24,26,28,36H,13,22,25,27H2,1-2H3,(H,41,46)(H,47,48)/t36-/m0/s1
InChIKeyXSWQVXGZOVGLBR-BHVANESWSA-N
MW657.77 g/mol
LogP7.70
Rot. Bonds13

About 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid

4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid (PubChem CID 70097211) has the molecular formula C40H39N3O6 and a molecular weight of 657.77 g/mol. Its IUPAC name is 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid.

Molecular Properties

Compound Name4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
PubChem CID70097211
Molecular FormulaC40H39N3O6
Molecular Weight657.77 g/mol
Exact Mass657.28
IUPAC Name4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
SMILESCC(C)CCC(=O)N(NC(=O)[C@H](CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C40H39N3O6/c1-28(2)13-22-37(44)43(35-20-18-33(19-21-35)40(47)48)41-39(46)36(25-38(45)49-27-29-9-5-3-6-10-29)42-24-23-34(26-42)32-16-14-31(15-17-32)30-11-7-4-8-12-30/h3-12,14-21,23-24,26,28,36H,13,22,25,27H2,1-2H3,(H,41,46)(H,47,48)/t36-/m0/s1
InChIKeyXSWQVXGZOVGLBR-BHVANESWSA-N
XLogP7.70
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid
CID 18380445
(3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 57275090
methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate
CID 57020353
methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 18341517
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
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-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 18341451
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 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 18341478
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 3-hydroxy-6-methylheptanoate
CID 10824589

Frequently Asked Questions

What is the IUPAC name of 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid?
The IUPAC name of 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid (CID 70097211) is 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid.
What is the SMILES notation for 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid?
The canonical SMILES for 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid is CC(C)CCC(=O)N(NC(=O)[C@H](CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid?
The InChIKey is XSWQVXGZOVGLBR-BHVANESWSA-N. The full InChI is InChI=1S/C40H39N3O6/c1-28(2)13-22-37(44)43(35-20-18-33(19-21-35)40(47)48)41-39(46)36(25-38(45)49-27-29-9-5-3-6-10-29)42-24-23-34(26-42)32-16-14-31(15-17-32)30-11-7-4-8-12-30/h3-12,14-21,23-24,26,28,36H,13,22,25,27H2,1-2H3,(H,41,46)(H,47,48)/t36-/m0/s1.
What are the key properties of 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid?
4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid has a molecular weight of 657.77 g/mol, XLogP of 7.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid is sourced from PubChem (CID 70097211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).