(2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid

C22H30Cl2N4O4 — CID 146451850

IUPAC(2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid
SMILESCN1CC(NCCCCCCCC[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)=NCC1=O
InChIInChI=1S/C22H30Cl2N4O4/c1-28-14-18(26-13-19(28)29)25-12-7-5-3-2-4-6-11-17(22(31)32)27-21(30)20-15(23)9-8-10-16(20)24/h8-10,17H,2-7,11-14H2,1H3,(H,25,26)(H,27,30)(H,31,32)/t17-/m1/s1
InChIKeyUNKFNNRIFVNGCT-QGZVFWFLSA-N
MW485.41 g/mol
LogP3.37
Rot. Bonds12

About (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid

(2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid (PubChem CID 146451850) has the molecular formula C22H30Cl2N4O4 and a molecular weight of 485.41 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid
PubChem CID146451850
Molecular FormulaC22H30Cl2N4O4
Molecular Weight485.41 g/mol
Exact Mass484.16
IUPAC Name(2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid
SMILESCN1CC(NCCCCCCCC[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)=NCC1=O
InChIInChI=1S/C22H30Cl2N4O4/c1-28-14-18(26-13-19(28)29)25-12-7-5-3-2-4-6-11-17(22(31)32)27-21(30)20-15(23)9-8-10-16(20)24/h8-10,17H,2-7,11-14H2,1H3,(H,25,26)(H,27,30)(H,31,32)/t17-/m1/s1
InChIKeyUNKFNNRIFVNGCT-QGZVFWFLSA-N
XLogP3.37
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-11-(1-methyl-5-oxo-4H-imidazol-2-yl)undecanoic acid
CID 162266110
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid
CID 134394654
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate
CID 134394456
2-[(2,6-dichlorobenzoyl)amino]-4-[3-(2,6-dichlorophenyl)-2-oxoimidazolidin-1-yl]butanoic acid
CID 70132132
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-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid
CID 122532719
(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
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid
CID 122532708
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
CID 59640704

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid?
The IUPAC name of (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid (CID 146451850) is (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid.
What is the SMILES notation for (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid?
The canonical SMILES for (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid is CN1CC(NCCCCCCCC[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)=NCC1=O.
What is the InChIKey of (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid?
The InChIKey is UNKFNNRIFVNGCT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30Cl2N4O4/c1-28-14-18(26-13-19(28)29)25-12-7-5-3-2-4-6-11-17(22(31)32)27-21(30)20-15(23)9-8-10-16(20)24/h8-10,17H,2-7,11-14H2,1H3,(H,25,26)(H,27,30)(H,31,32)/t17-/m1/s1.
What are the key properties of (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid?
(2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid has a molecular weight of 485.41 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,6-dichlorobenzoyl)amino]-10-[(1-methyl-6-oxo-2,5-dihydropyrazin-3-yl)amino]decanoic acid is sourced from PubChem (CID 146451850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).