2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid

C24H28N4O5S — CID 67413487

IUPAC2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2cnc3ccc4ccc(NS(C)(=O)=O)cc4c(=O)c3c2)CCN1C(=O)O
InChIInChI=1S/C24H28N4O5S/c1-24(2,3)21-14-27(9-10-28(21)23(30)31)17-12-19-20(25-13-17)8-6-15-5-7-16(26-34(4,32)33)11-18(15)22(19)29/h5-8,11-13,21,26H,9-10,14H2,1-4H3,(H,30,31)
InChIKeyAEWJWFRKBLUXNA-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.33
Rot. Bonds3

About 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid (PubChem CID 67413487) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid
PubChem CID67413487
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2cnc3ccc4ccc(NS(C)(=O)=O)cc4c(=O)c3c2)CCN1C(=O)O
InChIInChI=1S/C24H28N4O5S/c1-24(2,3)21-14-27(9-10-28(21)23(30)31)17-12-19-20(25-13-17)8-6-15-5-7-16(26-34(4,32)33)11-18(15)22(19)29/h5-8,11-13,21,26H,9-10,14H2,1-4H3,(H,30,31)
InChIKeyAEWJWFRKBLUXNA-UHFFFAOYSA-N
XLogP3.33
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid (CID 67413487) is 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(c2cnc3ccc4ccc(NS(C)(=O)=O)cc4c(=O)c3c2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid?
The InChIKey is AEWJWFRKBLUXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-24(2,3)21-14-27(9-10-28(21)23(30)31)17-12-19-20(25-13-17)8-6-15-5-7-16(26-34(4,32)33)11-18(15)22(19)29/h5-8,11-13,21,26H,9-10,14H2,1-4H3,(H,30,31).
What are the key properties of 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid has a molecular weight of 484.58 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67413487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).