(3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C22H30N4O3 — CID 91911432

IUPAC(3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CCN(C)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H30N4O3/c1-15-18(16(2)25(4)23-15)10-11-24(3)21(27)19-13-26(14-20(19)22(28)29)12-17-8-6-5-7-9-17/h5-9,19-20H,10-14H2,1-4H3,(H,28,29)/t19-,20+/m0/s1
InChIKeyZBPCPHHOMBWYPL-VQTJNVASSA-N
MW398.51 g/mol
LogP1.87
Rot. Bonds7

About (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 91911432) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID91911432
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CCN(C)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H30N4O3/c1-15-18(16(2)25(4)23-15)10-11-24(3)21(27)19-13-26(14-20(19)22(28)29)12-17-8-6-5-7-9-17/h5-9,19-20H,10-14H2,1-4H3,(H,28,29)/t19-,20+/m0/s1
InChIKeyZBPCPHHOMBWYPL-VQTJNVASSA-N
XLogP1.87
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 91911432) is (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1nn(C)c(C)c1CCN(C)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZBPCPHHOMBWYPL-VQTJNVASSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15-18(16(2)25(4)23-15)10-11-24(3)21(27)19-13-26(14-20(19)22(28)29)12-17-8-6-5-7-9-17/h5-9,19-20H,10-14H2,1-4H3,(H,28,29)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 398.51 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91911432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).