[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid

C22H34Cl2N2O5 — CID 69496006

IUPAC[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)C(=O)N(C)CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C22H34Cl2N2O5/c1-14(2)19(29)25(6)13-22(10-16(28)11-27,15-7-8-17(23)18(24)9-15)26(20(30)31)12-21(3,4)5/h7-9,14,16,27-28H,10-13H2,1-6H3,(H,30,31)
InChIKeyVTMHATZMRXTRKD-UHFFFAOYSA-N
MW477.43 g/mol
LogP4.07
Rot. Bonds9

About [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid

[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 69496006) has the molecular formula C22H34Cl2N2O5 and a molecular weight of 477.43 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID69496006
Molecular FormulaC22H34Cl2N2O5
Molecular Weight477.43 g/mol
Exact Mass476.18
IUPAC Name[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)C(=O)N(C)CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C22H34Cl2N2O5/c1-14(2)19(29)25(6)13-22(10-16(28)11-27,15-7-8-17(23)18(24)9-15)26(20(30)31)12-21(3,4)5/h7-9,14,16,27-28H,10-13H2,1-6H3,(H,30,31)
InChIKeyVTMHATZMRXTRKD-UHFFFAOYSA-N
XLogP4.07
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid (CID 69496006) is [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid is CC(C)C(=O)N(C)CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O.
What is the InChIKey of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is VTMHATZMRXTRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34Cl2N2O5/c1-14(2)19(29)25(6)13-22(10-16(28)11-27,15-7-8-17(23)18(24)9-15)26(20(30)31)12-21(3,4)5/h7-9,14,16,27-28H,10-13H2,1-6H3,(H,30,31).
What are the key properties of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 477.43 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 69496006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).