(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

C28H34Cl2N4O5S — CID 87476588

IUPAC(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(c5ccc(Cl)nc5)CC4)C3)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2N4O5S/c1-27(2,3)33-12-10-32(11-13-33)19-5-6-23(21(29)14-19)40(38,39)20-15-22(25(35)36)34(17-20)26(37)28(8-9-28)18-4-7-24(30)31-16-18/h4-7,14,16,20,22H,8-13,15,17H2,1-3H3,(H,35,36)/t20-,22+/m1/s1
InChIKeyBBFNQOCNJOHQKY-IRLDBZIGSA-N
MW609.58 g/mol
LogP3.87
Rot. Bonds6

About (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 87476588) has the molecular formula C28H34Cl2N4O5S and a molecular weight of 609.58 g/mol. Its IUPAC name is (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID87476588
Molecular FormulaC28H34Cl2N4O5S
Molecular Weight609.58 g/mol
Exact Mass608.16
IUPAC Name(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(c5ccc(Cl)nc5)CC4)C3)c(Cl)c2)CC1
InChIInChI=1S/C28H34Cl2N4O5S/c1-27(2,3)33-12-10-32(11-13-33)19-5-6-23(21(29)14-19)40(38,39)20-15-22(25(35)36)34(17-20)26(37)28(8-9-28)18-4-7-24(30)31-16-18/h4-7,14,16,20,22H,8-13,15,17H2,1-3H3,(H,35,36)/t20-,22+/m1/s1
InChIKeyBBFNQOCNJOHQKY-IRLDBZIGSA-N
XLogP3.87
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 87476588) is (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(c5ccc(Cl)nc5)CC4)C3)c(Cl)c2)CC1.
What is the InChIKey of (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BBFNQOCNJOHQKY-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H34Cl2N4O5S/c1-27(2,3)33-12-10-32(11-13-33)19-5-6-23(21(29)14-19)40(38,39)20-15-22(25(35)36)34(17-20)26(37)28(8-9-28)18-4-7-24(30)31-16-18/h4-7,14,16,20,22H,8-13,15,17H2,1-3H3,(H,35,36)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 609.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87476588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).