propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate

C25H32Cl2N2O3 — CID 58352781

IUPACpropan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate
SMILESCC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)NC(=O)C(N)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C25H32Cl2N2O3/c1-15(2)32-24(31)17-8-6-16(7-9-17)21(10-11-25(3,4)5)29-23(30)22(28)18-12-19(26)14-20(27)13-18/h6-9,12-15,21-22H,10-11,28H2,1-5H3,(H,29,30)/t21-,22?/m1/s1
InChIKeyPMZLRLLEIQGNEM-ZMFCMNQTSA-N
MW479.45 g/mol
LogP6.24
Rot. Bonds8

About propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate

propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate (PubChem CID 58352781) has the molecular formula C25H32Cl2N2O3 and a molecular weight of 479.45 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate
PubChem CID58352781
Molecular FormulaC25H32Cl2N2O3
Molecular Weight479.45 g/mol
Exact Mass478.18
IUPAC Namepropan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate
SMILESCC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)NC(=O)C(N)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C25H32Cl2N2O3/c1-15(2)32-24(31)17-8-6-16(7-9-17)21(10-11-25(3,4)5)29-23(30)22(28)18-12-19(26)14-20(27)13-18/h6-9,12-15,21-22H,10-11,28H2,1-5H3,(H,29,30)/t21-,22?/m1/s1
InChIKeyPMZLRLLEIQGNEM-ZMFCMNQTSA-N
XLogP6.24
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate?
The IUPAC name of propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate (CID 58352781) is propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate is CC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)NC(=O)C(N)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate?
The InChIKey is PMZLRLLEIQGNEM-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H32Cl2N2O3/c1-15(2)32-24(31)17-8-6-16(7-9-17)21(10-11-25(3,4)5)29-23(30)22(28)18-12-19(26)14-20(27)13-18/h6-9,12-15,21-22H,10-11,28H2,1-5H3,(H,29,30)/t21-,22?/m1/s1.
What are the key properties of propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate?
propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate has a molecular weight of 479.45 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1R)-1-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 58352781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).