(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid

C31H40ClN5O4S — CID 68501108

IUPAC(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CCN(C(C)(C)C)CC4)cc3Cl)C[C@H]2C(=O)O)n(CCc2ccccc2)n1
InChIInChI=1S/C31H40ClN5O4S/c1-22-18-29(37(33-22)13-12-23-8-6-5-7-9-23)36-21-25(20-27(36)30(38)39)42(40,41)28-11-10-24(19-26(28)32)34-14-16-35(17-15-34)31(2,3)4/h5-11,18-19,25,27H,12-17,20-21H2,1-4H3,(H,38,39)/t25-,27+/m1/s1
InChIKeyFSARBVZDYNQFDN-VPUSJEBWSA-N
MW614.21 g/mol
LogP4.51
Rot. Bonds8

About (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid (PubChem CID 68501108) has the molecular formula C31H40ClN5O4S and a molecular weight of 614.21 g/mol. Its IUPAC name is (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
PubChem CID68501108
Molecular FormulaC31H40ClN5O4S
Molecular Weight614.21 g/mol
Exact Mass613.25
IUPAC Name(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CCN(C(C)(C)C)CC4)cc3Cl)C[C@H]2C(=O)O)n(CCc2ccccc2)n1
InChIInChI=1S/C31H40ClN5O4S/c1-22-18-29(37(33-22)13-12-23-8-6-5-7-9-23)36-21-25(20-27(36)30(38)39)42(40,41)28-11-10-24(19-26(28)32)34-14-16-35(17-15-34)31(2,3)4/h5-11,18-19,25,27H,12-17,20-21H2,1-4H3,(H,38,39)/t25-,27+/m1/s1
InChIKeyFSARBVZDYNQFDN-VPUSJEBWSA-N
XLogP4.51
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.21
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid (CID 68501108) is (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CCN(C(C)(C)C)CC4)cc3Cl)C[C@H]2C(=O)O)n(CCc2ccccc2)n1.
What is the InChIKey of (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is FSARBVZDYNQFDN-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H40ClN5O4S/c1-22-18-29(37(33-22)13-12-23-8-6-5-7-9-23)36-21-25(20-27(36)30(38)39)42(40,41)28-11-10-24(19-26(28)32)34-14-16-35(17-15-34)31(2,3)4/h5-11,18-19,25,27H,12-17,20-21H2,1-4H3,(H,38,39)/t25-,27+/m1/s1.
What are the key properties of (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 614.21 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68501108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).