[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate

C24H27Cl3N2O5S — CID 10144352

IUPAC[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate
SMILESCSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27Cl3N2O5S/c1-14(2)10-19(29-23(31)18(28-13-30)8-9-35-3)24(32)34-22-12-16(26)5-7-21(22)33-20-6-4-15(25)11-17(20)27/h4-7,11-14,18-19H,8-10H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyHEHXVCVZYTWCTE-UHFFFAOYSA-N
MW561.92 g/mol
LogP5.74
Rot. Bonds13

About [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate

[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate (PubChem CID 10144352) has the molecular formula C24H27Cl3N2O5S and a molecular weight of 561.92 g/mol. Its IUPAC name is [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate
PubChem CID10144352
Molecular FormulaC24H27Cl3N2O5S
Molecular Weight561.92 g/mol
Exact Mass560.07
IUPAC Name[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate
SMILESCSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H27Cl3N2O5S/c1-14(2)10-19(29-23(31)18(28-13-30)8-9-35-3)24(32)34-22-12-16(26)5-7-21(22)33-20-6-4-15(25)11-17(20)27/h4-7,11-14,18-19H,8-10H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyHEHXVCVZYTWCTE-UHFFFAOYSA-N
XLogP5.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.92
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 158133220
[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 159623920
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
CID 123955651
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
CID 7324378
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 129449960
(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide
CID 144951043
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate?
The IUPAC name of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate (CID 10144352) is [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate.
What is the SMILES notation for [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate?
The canonical SMILES for [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate is CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate?
The InChIKey is HEHXVCVZYTWCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3N2O5S/c1-14(2)10-19(29-23(31)18(28-13-30)8-9-35-3)24(32)34-22-12-16(26)5-7-21(22)33-20-6-4-15(25)11-17(20)27/h4-7,11-14,18-19H,8-10H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate?
[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate has a molecular weight of 561.92 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 10144352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).