3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid

C19H21Cl2N3O6 — CID 54691726

IUPAC3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCC(=O)NCCC(=O)O)C1
InChIInChI=1S/C19H21Cl2N3O6/c1-23(9-11-2-3-13(20)14(21)8-11)18(29)12-10-24(19(30)17(12)28)7-5-15(25)22-6-4-16(26)27/h2-3,8,28H,4-7,9-10H2,1H3,(H,22,25)(H,26,27)
InChIKeyBWIYYTUIQDVABC-UHFFFAOYSA-N
MW458.30 g/mol
LogP1.59
Rot. Bonds9

About 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid

3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid (PubChem CID 54691726) has the molecular formula C19H21Cl2N3O6 and a molecular weight of 458.30 g/mol. Its IUPAC name is 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid
PubChem CID54691726
Molecular FormulaC19H21Cl2N3O6
Molecular Weight458.30 g/mol
Exact Mass457.08
IUPAC Name3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCC(=O)NCCC(=O)O)C1
InChIInChI=1S/C19H21Cl2N3O6/c1-23(9-11-2-3-13(20)14(21)8-11)18(29)12-10-24(19(30)17(12)28)7-5-15(25)22-6-4-16(26)27/h2-3,8,28H,4-7,9-10H2,1H3,(H,22,25)(H,26,27)
InChIKeyBWIYYTUIQDVABC-UHFFFAOYSA-N
XLogP1.59
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid (CID 54691726) is 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCC(=O)NCCC(=O)O)C1.
What is the InChIKey of 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid?
The InChIKey is BWIYYTUIQDVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O6/c1-23(9-11-2-3-13(20)14(21)8-11)18(29)12-10-24(19(30)17(12)28)7-5-15(25)22-6-4-16(26)27/h2-3,8,28H,4-7,9-10H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid?
3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid has a molecular weight of 458.30 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 54691726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).