(2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid

C30H38N5O3+ — CID 68845330

IUPAC(2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid
SMILESCc1cc(-c2ccc(C(=O)N(C)c3ccc(CN4CC[N+](C(=O)O)(C(C)(C)C)[C@@H](C)C4)cc3)nc2)ccn1
InChIInChI=1S/C30H37N5O3/c1-21-17-24(13-14-31-21)25-9-12-27(32-18-25)28(36)33(6)26-10-7-23(8-11-26)20-34-15-16-35(29(37)38,22(2)19-34)30(3,4)5/h7-14,17-18,22H,15-16,19-20H2,1-6H3/p+1/t22-,35?/m0/s1
InChIKeyCPYYMSSPDMCLRD-DAJKIOHCSA-O
MW516.67 g/mol
LogP5.23
Rot. Bonds5

About (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid

(2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid (PubChem CID 68845330) has the molecular formula C30H38N5O3+ and a molecular weight of 516.67 g/mol. Its IUPAC name is (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid
PubChem CID68845330
Molecular FormulaC30H38N5O3+
Molecular Weight516.67 g/mol
Exact Mass516.30
IUPAC Name(2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid
SMILESCc1cc(-c2ccc(C(=O)N(C)c3ccc(CN4CC[N+](C(=O)O)(C(C)(C)C)[C@@H](C)C4)cc3)nc2)ccn1
InChIInChI=1S/C30H37N5O3/c1-21-17-24(13-14-31-21)25-9-12-27(32-18-25)28(36)33(6)26-10-7-23(8-11-26)20-34-15-16-35(29(37)38,22(2)19-34)30(3,4)5/h7-14,17-18,22H,15-16,19-20H2,1-6H3/p+1/t22-,35?/m0/s1
InChIKeyCPYYMSSPDMCLRD-DAJKIOHCSA-O
XLogP5.23
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid?
The IUPAC name of (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid (CID 68845330) is (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid?
The canonical SMILES for (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid is Cc1cc(-c2ccc(C(=O)N(C)c3ccc(CN4CC[N+](C(=O)O)(C(C)(C)C)[C@@H](C)C4)cc3)nc2)ccn1.
What is the InChIKey of (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid?
The InChIKey is CPYYMSSPDMCLRD-DAJKIOHCSA-O. The full InChI is InChI=1S/C30H37N5O3/c1-21-17-24(13-14-31-21)25-9-12-27(32-18-25)28(36)33(6)26-10-7-23(8-11-26)20-34-15-16-35(29(37)38,22(2)19-34)30(3,4)5/h7-14,17-18,22H,15-16,19-20H2,1-6H3/p+1/t22-,35?/m0/s1.
What are the key properties of (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid?
(2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid has a molecular weight of 516.67 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68845330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).