(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C22H22ClN3O4 — CID 55925878

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H22ClN3O4/c1-3-14(2)19(24-20(27)15-9-11-17(23)12-10-15)22(28)29-13-18-25-26-21(30-18)16-7-5-4-6-8-16/h4-12,14,19H,3,13H2,1-2H3,(H,24,27)/t14-,19-/m0/s1
InChIKeyOCOCLFCCTVTZRL-LIRRHRJNSA-N
MW427.89 g/mol
LogP4.28
Rot. Bonds8

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 55925878) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID55925878
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H22ClN3O4/c1-3-14(2)19(24-20(27)15-9-11-17(23)12-10-15)22(28)29-13-18-25-26-21(30-18)16-7-5-4-6-8-16/h4-12,14,19H,3,13H2,1-2H3,(H,24,27)/t14-,19-/m0/s1
InChIKeyOCOCLFCCTVTZRL-LIRRHRJNSA-N
XLogP4.28
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 55925878) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is OCOCLFCCTVTZRL-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-3-14(2)19(24-20(27)15-9-11-17(23)12-10-15)22(28)29-13-18-25-26-21(30-18)16-7-5-4-6-8-16/h4-12,14,19H,3,13H2,1-2H3,(H,24,27)/t14-,19-/m0/s1.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 427.89 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 55925878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).