methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate

C23H21Br2N3O5 — CID 171350451

IUPACmethyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C23H21Br2N3O5/c1-33-23(32)15-6-2-14(3-7-15)12-26-21(30)18(10-13-4-8-16(29)9-5-13)28-22(31)19-11-17(24)20(25)27-19/h2-9,11,18,27,29H,10,12H2,1H3,(H,26,30)(H,28,31)/t18-/m0/s1
InChIKeyPNZRVUNLSZGZSV-SFHVURJKSA-N
MW579.25 g/mol
LogP3.69
Rot. Bonds8

About methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate

methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate (PubChem CID 171350451) has the molecular formula C23H21Br2N3O5 and a molecular weight of 579.25 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate
PubChem CID171350451
Molecular FormulaC23H21Br2N3O5
Molecular Weight579.25 g/mol
Exact Mass576.98
IUPAC Namemethyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C23H21Br2N3O5/c1-33-23(32)15-6-2-14(3-7-15)12-26-21(30)18(10-13-4-8-16(29)9-5-13)28-22(31)19-11-17(24)20(25)27-19/h2-9,11,18,27,29H,10,12H2,1H3,(H,26,30)(H,28,31)/t18-/m0/s1
InChIKeyPNZRVUNLSZGZSV-SFHVURJKSA-N
XLogP3.69
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.25
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

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methyl 4-[[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]methyl]benzoate
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methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
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methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate
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CID 115588691
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
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methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate
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N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
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N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
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N-[1-(2-bromoanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 3124002
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate (CID 171350451) is methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(Br)c(Br)[nH]2)cc1.
What is the InChIKey of methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate?
The InChIKey is PNZRVUNLSZGZSV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21Br2N3O5/c1-33-23(32)15-6-2-14(3-7-15)12-26-21(30)18(10-13-4-8-16(29)9-5-13)28-22(31)19-11-17(24)20(25)27-19/h2-9,11,18,27,29H,10,12H2,1H3,(H,26,30)(H,28,31)/t18-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate?
methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate has a molecular weight of 579.25 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate is sourced from PubChem (CID 171350451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).