2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

C19H24Cl2N4O5 — CID 173475174

IUPAC2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(\NC(=O)CCCC(=O)NC(C(=O)O)C(C)C)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C19H24Cl2N4O5/c1-10(2)17(18(29)30)23-14(26)7-4-8-15(27)24-19(22)25-16(28)9-11-12(20)5-3-6-13(11)21/h3,5-6,10,17H,4,7-9H2,1-2H3,(H,23,26)(H,29,30)(H3,22,24,25,27,28)
InChIKeyNSRUCIGNPIHPON-UHFFFAOYSA-N
MW459.33 g/mol
LogP2.10
Rot. Bonds9

About 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 173475174) has the molecular formula C19H24Cl2N4O5 and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
PubChem CID173475174
Molecular FormulaC19H24Cl2N4O5
Molecular Weight459.33 g/mol
Exact Mass458.11
IUPAC Name2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(\NC(=O)CCCC(=O)NC(C(=O)O)C(C)C)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C19H24Cl2N4O5/c1-10(2)17(18(29)30)23-14(26)7-4-8-15(27)24-19(22)25-16(28)9-11-12(20)5-3-6-13(11)21/h3,5-6,10,17H,4,7-9H2,1-2H3,(H,23,26)(H,29,30)(H3,22,24,25,27,28)
InChIKeyNSRUCIGNPIHPON-UHFFFAOYSA-N
XLogP2.10
TPSA148.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide
CID 173383152
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 140563343
CID 173475171
CID 173475171
(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
CID 162205665
ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 135565040
(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid
CID 58193270
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 58193215
1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 173007516
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 173475174) is 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is [H]/N=C(\NC(=O)CCCC(=O)NC(C(=O)O)C(C)C)NC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is NSRUCIGNPIHPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O5/c1-10(2)17(18(29)30)23-14(26)7-4-8-15(27)24-19(22)25-16(28)9-11-12(20)5-3-6-13(11)21/h3,5-6,10,17H,4,7-9H2,1-2H3,(H,23,26)(H,29,30)(H3,22,24,25,27,28).
What are the key properties of 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 459.33 g/mol, XLogP of 2.10, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 173475174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).