2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid

C11H12Cl2N2O5 — CID 60831652

IUPAC2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid
SMILESCn1c(C(=O)NC(CCC(=O)O)C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C11H12Cl2N2O5/c1-15-7(4-5(12)9(15)13)10(18)14-6(11(19)20)2-3-8(16)17/h4,6H,2-3H2,1H3,(H,14,18)(H,16,17)(H,19,20)
InChIKeyUEVBJEWRJAUIAW-UHFFFAOYSA-N
MW323.13 g/mol
LogP1.38
Rot. Bonds6

About 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid (PubChem CID 60831652) has the molecular formula C11H12Cl2N2O5 and a molecular weight of 323.13 g/mol. Its IUPAC name is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid
PubChem CID60831652
Molecular FormulaC11H12Cl2N2O5
Molecular Weight323.13 g/mol
Exact Mass322.01
IUPAC Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid
SMILESCn1c(C(=O)NC(CCC(=O)O)C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C11H12Cl2N2O5/c1-15-7(4-5(12)9(15)13)10(18)14-6(11(19)20)2-3-8(16)17/h4,6H,2-3H2,1H3,(H,14,18)(H,16,17)(H,19,20)
InChIKeyUEVBJEWRJAUIAW-UHFFFAOYSA-N
XLogP1.38
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid
CID 114212558
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 43171651
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43170154
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159
3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674269
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 93309927
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43356454
(2R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 61143788
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]pentanedioic acid
CID 54926923
(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820326
(2R)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820741

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid (CID 60831652) is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid is Cn1c(C(=O)NC(CCC(=O)O)C(=O)O)cc(Cl)c1Cl.
What is the InChIKey of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid?
The InChIKey is UEVBJEWRJAUIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O5/c1-15-7(4-5(12)9(15)13)10(18)14-6(11(19)20)2-3-8(16)17/h4,6H,2-3H2,1H3,(H,14,18)(H,16,17)(H,19,20).
What are the key properties of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid?
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid has a molecular weight of 323.13 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 60831652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).