(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid

C25H24Cl2N4O4 — CID 11577165

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid
SMILESCn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C25H24Cl2N4O4/c1-30-24(33)21(20(14-28-30)31-11-2-3-12-31)16-9-7-15(8-10-16)13-19(25(34)35)29-23(32)22-17(26)5-4-6-18(22)27/h4-10,14,19H,2-3,11-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1
InChIKeyYCYMAXCEGBEEOT-IBGZPJMESA-N
MW515.40 g/mol
LogP3.78
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid (PubChem CID 11577165) has the molecular formula C25H24Cl2N4O4 and a molecular weight of 515.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid
PubChem CID11577165
Molecular FormulaC25H24Cl2N4O4
Molecular Weight515.40 g/mol
Exact Mass514.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid
SMILESCn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C25H24Cl2N4O4/c1-30-24(33)21(20(14-28-30)31-11-2-3-12-31)16-9-7-15(8-10-16)13-19(25(34)35)29-23(32)22-17(26)5-4-6-18(22)27/h4-10,14,19H,2-3,11-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1
InChIKeyYCYMAXCEGBEEOT-IBGZPJMESA-N
XLogP3.78
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid (CID 11577165) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid is Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid?
The InChIKey is YCYMAXCEGBEEOT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24Cl2N4O4/c1-30-24(33)21(20(14-28-30)31-11-2-3-12-31)16-9-7-15(8-10-16)13-19(25(34)35)29-23(32)22-17(26)5-4-6-18(22)27/h4-10,14,19H,2-3,11-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid has a molecular weight of 515.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 11577165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).