[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate

C21H25ClN4O4 — CID 155997857

IUPAC[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate
SMILESCc1nn(CCC(=O)N2C[C@H](CC(N)=O)[C@H](OC(=O)c3ccccc3)C2)c(C)c1Cl
InChIInChI=1S/C21H25ClN4O4/c1-13-20(22)14(2)26(24-13)9-8-19(28)25-11-16(10-18(23)27)17(12-25)30-21(29)15-6-4-3-5-7-15/h3-7,16-17H,8-12H2,1-2H3,(H2,23,27)/t16-,17+/m0/s1
InChIKeyPIBSCIXBXHDZCW-DLBZAZTESA-N
MW432.91 g/mol
LogP2.10
Rot. Bonds7

About [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate

[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate (PubChem CID 155997857) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate
PubChem CID155997857
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate
SMILESCc1nn(CCC(=O)N2C[C@H](CC(N)=O)[C@H](OC(=O)c3ccccc3)C2)c(C)c1Cl
InChIInChI=1S/C21H25ClN4O4/c1-13-20(22)14(2)26(24-13)9-8-19(28)25-11-16(10-18(23)27)17(12-25)30-21(29)15-6-4-3-5-7-15/h3-7,16-17H,8-12H2,1-2H3,(H2,23,27)/t16-,17+/m0/s1
InChIKeyPIBSCIXBXHDZCW-DLBZAZTESA-N
XLogP2.10
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate (CID 155997857) is [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate is Cc1nn(CCC(=O)N2C[C@H](CC(N)=O)[C@H](OC(=O)c3ccccc3)C2)c(C)c1Cl.
What is the InChIKey of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate?
The InChIKey is PIBSCIXBXHDZCW-DLBZAZTESA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-13-20(22)14(2)26(24-13)9-8-19(28)25-11-16(10-18(23)27)17(12-25)30-21(29)15-6-4-3-5-7-15/h3-7,16-17H,8-12H2,1-2H3,(H2,23,27)/t16-,17+/m0/s1.
What are the key properties of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate?
[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate has a molecular weight of 432.91 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl] benzoate is sourced from PubChem (CID 155997857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).