(2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid

C22H29Cl2N3O4 — CID 162266110

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid
SMILESCN1C(=O)CN=C1CCCCCCCCC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C22H29Cl2N3O4/c1-27-18(25-14-19(27)28)13-8-6-4-2-3-5-7-12-17(22(30)31)26-21(29)20-15(23)10-9-11-16(20)24/h9-11,17H,2-8,12-14H2,1H3,(H,26,29)(H,30,31)/t17-/m0/s1
InChIKeyOFUQNQAIMGYYCH-KRWDZBQOSA-N
MW470.40 g/mol
LogP4.56
Rot. Bonds13

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid (PubChem CID 162266110) has the molecular formula C22H29Cl2N3O4 and a molecular weight of 470.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid
PubChem CID162266110
Molecular FormulaC22H29Cl2N3O4
Molecular Weight470.40 g/mol
Exact Mass469.15
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid
SMILESCN1C(=O)CN=C1CCCCCCCCC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C22H29Cl2N3O4/c1-27-18(25-14-19(27)28)13-8-6-4-2-3-5-7-12-17(22(30)31)26-21(29)20-15(23)10-9-11-16(20)24/h9-11,17H,2-8,12-14H2,1H3,(H,26,29)(H,30,31)/t17-/m0/s1
InChIKeyOFUQNQAIMGYYCH-KRWDZBQOSA-N
XLogP4.56
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid
CID 146451850
2-[(2,6-dichlorobenzoyl)amino]-4-[3-(2,6-dichlorophenyl)-2-oxoimidazolidin-1-yl]butanoic acid
CID 70132132
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate
CID 134394456
3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70131290
(2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70123719
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
(2R)-2-[(6-chloroquinoline-5-carbonyl)amino]hexanoic acid
CID 166384100
(2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70124443
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid
CID 134394654
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
CID 59640704
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid (CID 162266110) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid is CN1C(=O)CN=C1CCCCCCCCC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid?
The InChIKey is OFUQNQAIMGYYCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29Cl2N3O4/c1-27-18(25-14-19(27)28)13-8-6-4-2-3-5-7-12-17(22(30)31)26-21(29)20-15(23)10-9-11-16(20)24/h9-11,17H,2-8,12-14H2,1H3,(H,26,29)(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid has a molecular weight of 470.40 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid is sourced from PubChem (CID 162266110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).