(2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C24H31ClN4O3 — CID 87432388

IUPAC(2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)nc1)c1ccc(CN2CCN(C(=O)O)[C@@](C)(C(C)(C)C)C2)cc1
InChIInChI=1S/C24H31ClN4O3/c1-23(2,3)24(4)16-28(12-13-29(24)22(31)32)15-17-6-9-19(10-7-17)27(5)21(30)18-8-11-20(25)26-14-18/h6-11,14H,12-13,15-16H2,1-5H3,(H,31,32)/t24-/m1/s1
InChIKeyIBYFWJPHXQFVCL-XMMPIXPASA-N
MW458.99 g/mol
LogP4.61
Rot. Bonds4

About (2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 87432388) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID87432388
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name(2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)nc1)c1ccc(CN2CCN(C(=O)O)[C@@](C)(C(C)(C)C)C2)cc1
InChIInChI=1S/C24H31ClN4O3/c1-23(2,3)24(4)16-28(12-13-29(24)22(31)32)15-17-6-9-19(10-7-17)27(5)21(30)18-8-11-20(25)26-14-18/h6-11,14H,12-13,15-16H2,1-5H3,(H,31,32)/t24-/m1/s1
InChIKeyIBYFWJPHXQFVCL-XMMPIXPASA-N
XLogP4.61
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 87432388) is (2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is CN(C(=O)c1ccc(Cl)nc1)c1ccc(CN2CCN(C(=O)O)[C@@](C)(C(C)(C)C)C2)cc1.
What is the InChIKey of (2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is IBYFWJPHXQFVCL-XMMPIXPASA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-23(2,3)24(4)16-28(12-13-29(24)22(31)32)15-17-6-9-19(10-7-17)27(5)21(30)18-8-11-20(25)26-14-18/h6-11,14H,12-13,15-16H2,1-5H3,(H,31,32)/t24-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 458.99 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 87432388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).