(E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid

C25H33N5O5S — CID 121252406

IUPAC(E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CN(c2nc(C(C)(C)C)c(/C=C/C(=O)O)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C25H33N5O5S/c1-15-13-25(5,6)30(14-15)22-17(12-16(10-11-20(31)32)21(28-22)24(2,3)4)23(33)29-36(34,35)19-9-7-8-18(26)27-19/h7-12,15H,13-14H2,1-6H3,(H2,26,27)(H,29,33)(H,31,32)/b11-10+
InChIKeyHUSABTMTQVZZMU-ZHACJKMWSA-N
MW515.64 g/mol
LogP3.20
Rot. Bonds6

About (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 121252406) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID121252406
Molecular FormulaC25H33N5O5S
Molecular Weight515.64 g/mol
Exact Mass515.22
IUPAC Name(E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CN(c2nc(C(C)(C)C)c(/C=C/C(=O)O)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C25H33N5O5S/c1-15-13-25(5,6)30(14-15)22-17(12-16(10-11-20(31)32)21(28-22)24(2,3)4)23(33)29-36(34,35)19-9-7-8-18(26)27-19/h7-12,15H,13-14H2,1-6H3,(H2,26,27)(H,29,33)(H,31,32)/b11-10+
InChIKeyHUSABTMTQVZZMU-ZHACJKMWSA-N
XLogP3.20
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 121252406) is (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid is CC1CN(c2nc(C(C)(C)C)c(/C=C/C(=O)O)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.
What is the InChIKey of (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HUSABTMTQVZZMU-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-15-13-25(5,6)30(14-15)22-17(12-16(10-11-20(31)32)21(28-22)24(2,3)4)23(33)29-36(34,35)19-9-7-8-18(26)27-19/h7-12,15H,13-14H2,1-6H3,(H2,26,27)(H,29,33)(H,31,32)/b11-10+.
What are the key properties of (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 515.64 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-2-tert-butyl-6-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 121252406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).